REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1deh_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 T N 1.998 116.526 114.554 -0.043 0.000 2.951 2 T HA 0.419 4.768 4.350 -0.002 0.000 0.268 2 T C 0.969 175.626 174.700 -0.072 0.000 1.073 2 T CA 0.791 62.846 62.100 -0.076 0.000 1.134 2 T CB -0.633 68.160 68.868 -0.124 0.000 0.884 2 T HN 0.726 nan 8.240 nan 0.000 0.479 3 A N 1.114 123.904 122.820 -0.051 0.000 2.587 3 A HA 0.454 4.773 4.320 -0.002 0.000 0.235 3 A C 1.865 179.424 177.584 -0.043 0.000 1.044 3 A CA 0.398 52.408 52.037 -0.044 0.000 0.754 3 A CB -1.181 17.801 19.000 -0.031 0.000 0.968 3 A HN 1.513 nan 8.150 nan 0.000 0.509 4 G N 1.309 110.082 108.800 -0.044 0.000 2.196 4 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.268 4 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.268 4 G C 0.321 175.197 174.900 -0.040 0.000 0.975 4 G CA 1.022 46.098 45.100 -0.040 0.000 0.648 4 G HN 0.788 nan 8.290 nan 0.000 0.538 5 K N 0.356 120.727 120.400 -0.049 0.000 2.164 5 K HA 0.607 4.926 4.320 -0.002 0.000 0.258 5 K C 0.383 176.946 176.600 -0.061 0.000 0.951 5 K CA -0.828 55.431 56.287 -0.048 0.000 0.844 5 K CB 2.359 34.829 32.500 -0.049 0.000 1.099 5 K HN 0.057 nan 8.250 nan 0.000 0.435 6 V N 4.073 123.959 119.914 -0.045 0.000 2.585 6 V HA 0.095 4.214 4.120 -0.002 0.000 0.296 6 V C 0.742 176.797 176.094 -0.064 0.000 1.035 6 V CA -0.016 62.258 62.300 -0.043 0.000 1.084 6 V CB 0.166 31.980 31.823 -0.016 0.000 0.953 6 V HN 0.522 nan 8.190 nan 0.000 0.483 7 I N 5.199 125.711 120.570 -0.095 0.000 2.359 7 I HA 0.398 4.567 4.170 -0.002 0.000 0.294 7 I C 0.213 176.298 176.117 -0.054 0.000 0.987 7 I CA -0.467 60.744 61.300 -0.147 0.000 1.225 7 I CB 1.360 39.133 38.000 -0.378 0.000 1.366 7 I HN 0.554 nan 8.210 nan 0.000 0.466 8 K N 6.169 126.556 120.400 -0.022 0.000 2.159 8 K HA 0.659 4.978 4.320 -0.002 0.000 0.266 8 K C -0.924 175.717 176.600 0.068 0.000 0.975 8 K CA -0.371 55.937 56.287 0.036 0.000 0.865 8 K CB 1.274 33.797 32.500 0.038 0.000 1.087 8 K HN 0.898 nan 8.250 nan 0.000 0.446 9 C N 0.536 119.902 119.300 0.110 0.000 3.293 9 C HA 0.598 5.057 4.460 -0.002 0.000 0.362 9 C C -1.543 173.531 174.990 0.141 0.000 1.539 9 C CA -1.337 57.773 59.018 0.154 0.000 1.201 9 C CB 0.833 28.727 27.740 0.256 0.000 1.770 9 C HN 0.674 nan 8.230 nan 0.000 0.440 10 K N 0.596 121.090 120.400 0.158 0.000 2.130 10 K HA 0.868 5.187 4.320 -0.002 0.000 0.268 10 K C -0.238 176.501 176.600 0.231 0.000 0.983 10 K CA 0.528 56.934 56.287 0.198 0.000 0.893 10 K CB 1.519 34.170 32.500 0.250 0.000 1.066 10 K HN 1.269 nan 8.250 nan 0.000 0.450 11 A N 1.020 124.001 122.820 0.270 0.000 2.594 11 A HA 0.736 5.055 4.320 -0.002 0.000 0.295 11 A C -1.520 176.227 177.584 0.272 0.000 1.071 11 A CA -0.717 51.514 52.037 0.322 0.000 0.685 11 A CB 1.465 20.485 19.000 0.034 0.000 1.285 11 A HN 0.630 nan 8.150 nan 0.000 0.405 12 A N 1.172 124.169 122.820 0.295 0.000 2.343 12 A HA 0.570 4.889 4.320 -0.002 0.000 0.305 12 A C -0.256 177.386 177.584 0.097 0.000 1.308 12 A CA -0.207 51.860 52.037 0.050 0.000 0.949 12 A CB -0.488 18.344 19.000 -0.279 0.000 1.148 12 A HN 1.273 nan 8.150 nan 0.000 0.545 13 V N 3.772 123.691 119.914 0.008 0.000 2.427 13 V HA 0.338 4.457 4.120 -0.002 0.000 0.286 13 V C -0.154 175.773 176.094 -0.278 0.000 1.034 13 V CA -0.571 61.589 62.300 -0.234 0.000 0.893 13 V CB 1.335 32.817 31.823 -0.569 0.000 0.982 13 V HN 0.773 nan 8.190 nan 0.000 0.452 14 L N 4.393 125.436 121.223 -0.300 0.000 2.265 14 L HA 0.461 4.800 4.340 -0.002 0.000 0.289 14 L C -0.126 176.550 176.870 -0.324 0.000 1.033 14 L CA 0.284 54.944 54.840 -0.300 0.000 0.814 14 L CB 1.007 42.902 42.059 -0.273 0.000 1.203 14 L HN 0.736 nan 8.230 nan 0.000 0.423 15 W N 2.197 123.450 121.300 -0.079 0.000 2.630 15 W HA 0.281 4.940 4.660 -0.002 0.000 0.271 15 W C 0.505 176.994 176.519 -0.051 0.000 1.244 15 W CA -0.159 57.163 57.345 -0.038 0.000 1.353 15 W CB 0.397 29.838 29.460 -0.032 0.000 1.080 15 W HN 0.391 nan 8.180 nan 0.000 0.594 16 E N -0.691 119.583 120.200 0.124 0.000 2.416 16 E HA 0.352 4.701 4.350 -0.002 0.000 0.273 16 E C -1.025 175.545 176.600 -0.050 0.000 0.935 16 E CA -0.897 55.525 56.400 0.037 0.000 0.784 16 E CB 3.026 32.748 29.700 0.038 0.000 1.301 16 E HN -0.438 nan 8.360 nan 0.000 0.454 17 V N 2.009 121.896 119.914 -0.046 0.000 2.881 17 V HA 0.056 4.175 4.120 -0.002 0.000 0.303 17 V C 0.366 176.417 176.094 -0.073 0.000 1.070 17 V CA 0.041 62.300 62.300 -0.069 0.000 1.074 17 V CB 0.648 32.449 31.823 -0.037 0.000 1.012 17 V HN 0.749 nan 8.190 nan 0.000 0.482 18 K N 0.373 120.720 120.400 -0.088 0.000 3.069 18 K HA -0.215 4.104 4.320 -0.002 0.000 0.267 18 K C -0.234 176.313 176.600 -0.088 0.000 1.082 18 K CA 0.733 56.976 56.287 -0.072 0.000 0.782 18 K CB -0.831 31.644 32.500 -0.042 0.000 1.230 18 K HN 0.561 nan 8.250 nan 0.000 0.488 19 K N 0.024 120.337 120.400 -0.146 0.000 2.395 19 K HA 0.484 4.803 4.320 -0.002 0.000 0.247 19 K C -2.634 173.813 176.600 -0.256 0.000 0.973 19 K CA -2.209 53.993 56.287 -0.142 0.000 0.828 19 K CB 1.405 33.846 32.500 -0.097 0.000 1.272 19 K HN -0.264 nan 8.250 nan 0.000 0.439 20 P HA 0.234 nan 4.420 nan 0.000 0.275 20 P C -0.837 176.274 177.300 -0.314 0.000 1.266 20 P CA -0.302 62.660 63.100 -0.229 0.000 0.793 20 P CB 0.346 31.995 31.700 -0.085 0.000 1.074 21 F N -0.743 119.083 119.950 -0.206 0.000 2.371 21 F HA 0.304 4.830 4.527 -0.002 0.000 0.329 21 F C 0.965 176.697 175.800 -0.112 0.000 1.107 21 F CA 0.298 58.177 58.000 -0.201 0.000 1.137 21 F CB 0.584 39.374 39.000 -0.350 0.000 1.214 21 F HN 0.050 nan 8.300 nan 0.000 0.536 22 S N 3.392 119.184 115.700 0.153 0.000 2.456 22 S HA 0.448 4.917 4.470 -0.002 0.000 0.316 22 S C -0.447 174.214 174.600 0.101 0.000 1.089 22 S CA -0.593 57.699 58.200 0.153 0.000 1.101 22 S CB 0.641 64.043 63.200 0.338 0.000 0.995 22 S HN 0.237 nan 8.310 nan 0.000 0.468 23 I N 4.249 124.838 120.570 0.031 0.000 2.329 23 I HA 0.246 4.415 4.170 -0.002 0.000 0.295 23 I C 0.747 176.923 176.117 0.097 0.000 1.109 23 I CA 0.319 61.632 61.300 0.022 0.000 1.297 23 I CB -0.861 37.106 38.000 -0.055 0.000 1.433 23 I HN 0.645 nan 8.210 nan 0.000 0.509 24 E N 4.344 124.626 120.200 0.136 0.000 2.355 24 E HA 0.381 4.730 4.350 -0.002 0.000 0.261 24 E C -0.901 175.780 176.600 0.136 0.000 0.943 24 E CA -0.961 55.529 56.400 0.150 0.000 0.806 24 E CB 1.951 31.783 29.700 0.220 0.000 1.286 24 E HN 0.345 nan 8.360 nan 0.000 0.424 25 D N 1.732 122.207 120.400 0.126 0.000 2.277 25 D HA 0.256 4.895 4.640 -0.002 0.000 0.249 25 D C -0.495 175.870 176.300 0.109 0.000 1.134 25 D CA 0.021 54.087 54.000 0.110 0.000 0.863 25 D CB 1.555 42.411 40.800 0.094 0.000 1.143 25 D HN 0.183 nan 8.370 nan 0.000 0.458 26 V N -0.039 119.934 119.914 0.097 0.000 2.962 26 V HA 0.586 4.705 4.120 -0.002 0.000 0.313 26 V C -0.656 175.504 176.094 0.109 0.000 1.099 26 V CA -1.065 61.291 62.300 0.092 0.000 0.971 26 V CB 2.272 34.116 31.823 0.034 0.000 1.028 26 V HN 0.184 nan 8.190 nan 0.000 0.430 27 E N 1.903 122.176 120.200 0.121 0.000 2.134 27 E HA 0.602 4.951 4.350 -0.002 0.000 0.278 27 E C -0.814 175.883 176.600 0.160 0.000 0.959 27 E CA -0.473 55.992 56.400 0.107 0.000 0.783 27 E CB 1.872 31.619 29.700 0.077 0.000 1.095 27 E HN 0.633 nan 8.360 nan 0.000 0.399 28 V N 3.144 123.144 119.914 0.142 0.000 2.318 28 V HA 0.462 4.581 4.120 -0.002 0.000 0.271 28 V C 0.477 176.586 176.094 0.025 0.000 1.030 28 V CA -0.854 61.539 62.300 0.156 0.000 0.844 28 V CB 0.749 32.692 31.823 0.199 0.000 1.015 28 V HN 0.847 nan 8.190 nan 0.000 0.460 29 A N 8.971 131.786 122.820 -0.007 0.000 2.475 29 A HA 0.480 4.799 4.320 -0.002 0.000 0.239 29 A C -1.898 175.658 177.584 -0.047 0.000 1.087 29 A CA -0.690 51.329 52.037 -0.030 0.000 0.779 29 A CB -0.205 18.774 19.000 -0.035 0.000 1.036 29 A HN 0.647 nan 8.150 nan 0.000 0.506 30 P HA 0.246 nan 4.420 nan 0.000 0.277 30 P C -2.743 174.530 177.300 -0.046 0.000 1.240 30 P CA -1.442 61.629 63.100 -0.047 0.000 0.798 30 P CB 0.087 31.760 31.700 -0.045 0.000 0.979 31 P HA 0.124 nan 4.420 nan 0.000 0.271 31 P C 0.028 177.299 177.300 -0.047 0.000 1.226 31 P CA 0.315 63.391 63.100 -0.040 0.000 0.765 31 P CB 0.866 32.548 31.700 -0.030 0.000 0.835 32 K N 1.838 122.211 120.400 -0.044 0.000 2.386 32 K HA 0.455 4.774 4.320 -0.002 0.000 0.249 32 K C 0.651 177.209 176.600 -0.071 0.000 1.055 32 K CA -0.662 55.597 56.287 -0.048 0.000 0.930 32 K CB 0.215 32.697 32.500 -0.030 0.000 1.230 32 K HN 0.500 nan 8.250 nan 0.000 0.507 33 A N 0.590 123.352 122.820 -0.097 0.000 2.477 33 A HA 0.117 4.436 4.320 -0.002 0.000 0.246 33 A C -0.732 176.761 177.584 -0.152 0.000 1.078 33 A CA 0.122 52.007 52.037 -0.253 0.000 0.770 33 A CB -0.717 18.092 19.000 -0.318 0.000 1.011 33 A HN 0.729 nan 8.150 nan 0.000 0.494 34 Y N -1.038 119.249 120.300 -0.022 0.000 4.032 34 Y HA -0.197 4.353 4.550 -0.001 0.000 0.230 34 Y C 0.287 176.172 175.900 -0.025 0.000 1.202 34 Y CA 1.314 59.401 58.100 -0.022 0.000 1.878 34 Y CB -2.348 36.098 38.460 -0.024 0.000 1.586 34 Y HN 0.814 nan 8.280 nan 0.000 0.673 35 E N -0.860 119.366 120.200 0.043 0.000 2.369 35 E HA 0.840 5.189 4.350 -0.002 0.000 0.270 35 E C -0.945 175.660 176.600 0.008 0.000 0.909 35 E CA -1.315 55.099 56.400 0.024 0.000 0.775 35 E CB 3.082 32.782 29.700 -0.000 0.000 1.270 35 E HN -0.067 nan 8.360 nan 0.000 0.445 36 V N 1.511 121.434 119.914 0.015 0.000 2.638 36 V HA 0.416 4.535 4.120 -0.002 0.000 0.306 36 V C -0.578 175.531 176.094 0.024 0.000 1.052 36 V CA -0.812 61.498 62.300 0.016 0.000 0.885 36 V CB 1.911 33.748 31.823 0.023 0.000 0.999 36 V HN 0.543 nan 8.190 nan 0.000 0.424 37 R N 4.145 124.662 120.500 0.027 0.000 2.215 37 R HA 0.658 4.997 4.340 -0.002 0.000 0.336 37 R C -0.968 175.381 176.300 0.083 0.000 0.996 37 R CA -0.317 55.815 56.100 0.054 0.000 0.847 37 R CB 0.629 30.950 30.300 0.035 0.000 1.127 37 R HN 0.709 nan 8.270 nan 0.000 0.465 38 I N 3.270 123.892 120.570 0.087 0.000 2.488 38 I HA 0.267 4.436 4.170 -0.002 0.000 0.299 38 I C -0.107 176.025 176.117 0.026 0.000 0.984 38 I CA -0.944 60.383 61.300 0.047 0.000 1.250 38 I CB 1.672 39.674 38.000 0.004 0.000 1.389 38 I HN 0.363 nan 8.210 nan 0.000 0.488 39 K N 5.900 126.251 120.400 -0.082 0.000 2.281 39 K HA 0.394 4.713 4.320 -0.002 0.000 0.272 39 K C -0.765 175.584 176.600 -0.418 0.000 1.048 39 K CA -0.445 55.620 56.287 -0.370 0.000 0.898 39 K CB 0.814 33.180 32.500 -0.224 0.000 1.128 39 K HN 0.366 nan 8.250 nan 0.000 0.460 40 M N 4.247 123.457 119.600 -0.650 0.000 2.238 40 M HA 0.116 4.596 4.480 -0.002 0.000 0.347 40 M C 0.100 175.987 176.300 -0.687 0.000 1.173 40 M CA 0.209 55.056 55.300 -0.754 0.000 1.147 40 M CB 1.283 33.126 32.600 -1.261 0.000 1.547 40 M HN 0.599 nan 8.290 nan 0.000 0.455 41 V N 1.554 121.282 119.914 -0.310 0.000 3.058 41 V HA 0.547 4.666 4.120 -0.002 0.000 0.233 41 V C 0.048 176.299 176.094 0.261 0.000 1.255 41 V CA 0.529 62.820 62.300 -0.015 0.000 1.267 41 V CB 0.325 32.137 31.823 -0.019 0.000 1.049 41 V HN 0.860 nan 8.190 nan 0.000 0.486 42 A N 0.000 122.941 122.820 0.200 0.000 2.455 42 A HA 0.778 5.097 4.320 -0.002 0.000 0.300 42 A C -1.481 176.255 177.584 0.253 0.000 1.040 42 A CA -0.342 51.845 52.037 0.250 0.000 0.697 42 A CB 2.141 21.212 19.000 0.118 0.000 1.265 42 A HN 0.062 nan 8.150 nan 0.000 0.407 43 V N 1.721 121.823 119.914 0.314 0.000 2.525 43 V HA 0.681 4.800 4.120 -0.002 0.000 0.299 43 V C 0.695 176.906 176.094 0.195 0.000 1.034 43 V CA -0.130 62.344 62.300 0.289 0.000 0.863 43 V CB 1.846 33.982 31.823 0.521 0.000 0.999 43 V HN 1.288 nan 8.190 nan 0.000 0.423 44 G N 4.071 112.936 108.800 0.108 0.000 2.425 44 G HA2 0.685 4.644 3.960 -0.002 0.000 0.302 44 G HA3 0.685 4.644 3.960 -0.002 0.000 0.302 44 G C -0.560 174.367 174.900 0.045 0.000 1.159 44 G CA -0.632 44.499 45.100 0.053 0.000 0.865 44 G HN 0.638 nan 8.290 nan 0.000 0.515 45 I N 0.926 121.489 120.570 -0.012 0.000 2.312 45 I HA 0.186 4.355 4.170 -0.002 0.000 0.291 45 I C 0.262 176.290 176.117 -0.149 0.000 1.031 45 I CA -0.385 60.869 61.300 -0.078 0.000 1.293 45 I CB 1.099 38.928 38.000 -0.284 0.000 1.403 45 I HN 0.299 nan 8.210 nan 0.000 0.484 46 C N 6.274 125.491 119.300 -0.139 0.000 2.365 46 C HA 0.347 4.806 4.460 -0.002 0.000 0.349 46 C C 1.898 176.818 174.990 -0.117 0.000 1.191 46 C CA -0.599 58.357 59.018 -0.104 0.000 2.114 46 C CB 1.335 29.038 27.740 -0.063 0.000 2.367 46 C HN 0.951 nan 8.230 nan 0.000 0.530 47 R N 1.551 121.971 120.500 -0.133 0.000 2.152 47 R HA -0.067 4.272 4.340 -0.002 0.000 0.232 47 R C 1.814 177.872 176.300 -0.403 0.000 1.117 47 R CA 2.587 58.540 56.100 -0.244 0.000 0.981 47 R CB -0.861 29.313 30.300 -0.210 0.000 0.870 47 R HN 0.905 nan 8.270 nan 0.000 0.451 48 T N 0.906 115.359 114.554 -0.168 0.000 2.759 48 T HA -0.128 4.221 4.350 -0.002 0.000 0.269 48 T C 1.043 175.838 174.700 0.158 0.000 1.042 48 T CA 1.592 63.695 62.100 0.006 0.000 1.140 48 T CB -0.327 68.596 68.868 0.092 0.000 0.864 48 T HN 0.335 nan 8.240 nan 0.000 0.455 49 D N 1.043 121.587 120.400 0.240 0.000 2.123 49 D HA -0.118 4.521 4.640 -0.002 0.000 0.196 49 D C 1.955 178.476 176.300 0.368 0.000 0.992 49 D CA 1.254 55.444 54.000 0.316 0.000 0.833 49 D CB -0.418 40.662 40.800 0.466 0.000 0.954 49 D HN 0.395 nan 8.370 nan 0.000 0.455 50 D N -0.328 120.258 120.400 0.311 0.000 2.219 50 D HA -0.159 4.480 4.640 -0.002 0.000 0.205 50 D C 1.831 178.265 176.300 0.223 0.000 0.970 50 D CA 0.868 55.104 54.000 0.393 0.000 0.851 50 D CB 0.084 41.035 40.800 0.252 0.000 0.943 50 D HN 0.149 nan 8.370 nan 0.000 0.488 51 H N -0.555 118.619 119.070 0.174 0.000 2.387 51 H HA -0.067 4.489 4.556 -0.001 0.000 0.299 51 H C 2.241 177.613 175.328 0.072 0.000 1.099 51 H CA 1.158 57.269 56.048 0.105 0.000 1.315 51 H CB -0.460 29.359 29.762 0.096 0.000 1.380 51 H HN 0.147 nan 8.280 nan 0.000 0.513 52 V N 0.216 120.230 119.914 0.168 0.000 2.453 52 V HA -0.158 3.961 4.120 -0.002 0.000 0.247 52 V C 2.731 178.835 176.094 0.016 0.000 1.048 52 V CA 1.080 63.404 62.300 0.041 0.000 1.049 52 V CB -0.629 31.116 31.823 -0.130 0.000 0.672 52 V HN 0.182 nan 8.190 nan 0.000 0.457 53 V N 1.314 121.257 119.914 0.049 0.000 2.392 53 V HA -0.220 3.899 4.120 -0.002 0.000 0.249 53 V C 2.547 178.644 176.094 0.005 0.000 1.059 53 V CA 2.332 64.620 62.300 -0.020 0.000 1.051 53 V CB -0.828 31.024 31.823 0.049 0.000 0.658 53 V HN 0.755 nan 8.190 nan 0.000 0.455 54 S N -0.587 115.152 115.700 0.066 0.000 2.496 54 S HA 0.268 4.737 4.470 -0.002 0.000 0.224 54 S C 1.711 176.328 174.600 0.028 0.000 0.996 54 S CA 0.796 59.021 58.200 0.042 0.000 0.927 54 S CB 0.630 63.870 63.200 0.066 0.000 0.774 54 S HN 1.112 nan 8.310 nan 0.000 0.524 55 G N 1.809 110.631 108.800 0.036 0.000 2.176 55 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.232 55 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.232 55 G C 0.773 175.687 174.900 0.024 0.000 0.986 55 G CA 0.206 45.318 45.100 0.020 0.000 0.643 55 G HN 0.431 nan 8.290 nan 0.000 0.522 56 N N -0.499 118.225 118.700 0.039 0.000 2.381 56 N HA 0.046 4.786 4.740 -0.002 0.000 0.182 56 N C 0.462 175.960 175.510 -0.020 0.000 1.025 56 N CA 1.037 54.081 53.050 -0.010 0.000 0.888 56 N CB 0.176 38.629 38.487 -0.057 0.000 0.965 56 N HN 0.525 nan 8.380 nan 0.000 0.438 57 L N 1.239 122.491 121.223 0.049 0.000 2.372 57 L HA 0.341 4.680 4.340 -0.002 0.000 0.273 57 L C -0.914 176.003 176.870 0.079 0.000 0.989 57 L CA -0.575 54.310 54.840 0.074 0.000 0.841 57 L CB 1.737 43.893 42.059 0.160 0.000 1.225 57 L HN -0.313 nan 8.230 nan 0.000 0.414 58 V N 3.561 123.509 119.914 0.056 0.000 2.583 58 V HA 0.679 4.798 4.120 -0.002 0.000 0.287 58 V C 0.407 176.542 176.094 0.069 0.000 1.051 58 V CA -0.159 62.168 62.300 0.045 0.000 1.010 58 V CB 1.204 33.042 31.823 0.024 0.000 0.988 58 V HN 0.853 nan 8.190 nan 0.000 0.478 59 T N 4.969 119.554 114.554 0.051 0.000 3.047 59 T HA 0.419 4.768 4.350 -0.002 0.000 0.340 59 T C -3.007 171.677 174.700 -0.027 0.000 1.421 59 T CA -0.869 61.269 62.100 0.064 0.000 1.090 59 T CB 2.080 71.064 68.868 0.194 0.000 1.292 59 T HN 0.592 nan 8.240 nan 0.000 0.480 60 P HA 0.280 nan 4.420 nan 0.000 0.265 60 P C -0.866 176.244 177.300 -0.318 0.000 1.193 60 P CA -0.138 62.774 63.100 -0.313 0.000 0.765 60 P CB 0.475 31.810 31.700 -0.608 0.000 0.823 61 L N 4.471 125.600 121.223 -0.157 0.000 2.319 61 L HA 0.499 4.838 4.340 -0.002 0.000 0.267 61 L C -2.081 174.866 176.870 0.130 0.000 1.011 61 L CA -2.532 52.302 54.840 -0.010 0.000 0.818 61 L CB 1.470 43.529 42.059 -0.000 0.000 1.316 61 L HN 0.186 nan 8.230 nan 0.000 0.432 62 P HA 0.211 nan 4.420 nan 0.000 0.269 62 P C -1.052 176.271 177.300 0.039 0.000 1.215 62 P CA -0.138 62.948 63.100 -0.023 0.000 0.780 62 P CB 1.170 32.729 31.700 -0.234 0.000 0.898 63 V N 2.804 122.667 119.914 -0.086 0.000 3.147 63 V HA 0.509 4.628 4.120 -0.002 0.000 0.306 63 V C -1.425 174.630 176.094 -0.065 0.000 1.209 63 V CA -0.911 61.396 62.300 0.012 0.000 1.023 63 V CB 2.166 34.012 31.823 0.038 0.000 1.059 63 V HN 0.310 nan 8.190 nan 0.000 0.435 64 I N 5.482 126.045 120.570 -0.011 0.000 2.382 64 I HA 0.378 4.547 4.170 -0.002 0.000 0.285 64 I C 0.104 176.283 176.117 0.103 0.000 1.007 64 I CA -0.258 61.025 61.300 -0.028 0.000 1.142 64 I CB 1.470 39.292 38.000 -0.297 0.000 1.289 64 I HN 0.481 nan 8.210 nan 0.000 0.453 65 L N 4.970 126.273 121.223 0.133 0.000 2.671 65 L HA 0.673 5.012 4.340 -0.002 0.000 0.188 65 L C 0.766 177.457 176.870 -0.298 0.000 1.165 65 L CA -0.340 54.496 54.840 -0.007 0.000 0.926 65 L CB 0.183 42.231 42.059 -0.020 0.000 1.664 65 L HN 0.765 nan 8.230 nan 0.000 0.512 66 G N -0.446 107.985 108.800 -0.615 0.000 2.895 66 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.686 66 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.686 66 G C -0.386 174.432 174.900 -0.137 0.000 1.108 66 G CA -0.048 44.456 45.100 -0.993 0.000 0.761 66 G HN 1.123 nan 8.290 nan 0.000 0.611 67 H N -0.428 118.555 119.070 -0.145 0.000 3.883 67 H HA 0.212 4.767 4.556 -0.001 0.000 0.263 67 H C 0.230 175.580 175.328 0.038 0.000 1.115 67 H CA 0.465 56.502 56.048 -0.018 0.000 1.193 67 H CB 0.544 30.268 29.762 -0.064 0.000 1.447 67 H HN 0.644 nan 8.280 nan 0.000 0.831 68 E N 1.820 121.795 120.200 -0.374 0.000 2.055 68 E HA 0.631 4.980 4.350 -0.002 0.000 0.274 68 E C -0.872 175.707 176.600 -0.034 0.000 0.949 68 E CA -0.344 55.971 56.400 -0.141 0.000 0.775 68 E CB 0.830 30.389 29.700 -0.235 0.000 1.097 68 E HN 0.514 nan 8.360 nan 0.000 0.404 69 A N 2.913 125.753 122.820 0.034 0.000 2.438 69 A HA 0.840 5.159 4.320 -0.002 0.000 0.301 69 A C -1.713 175.892 177.584 0.034 0.000 1.101 69 A CA -0.207 51.858 52.037 0.046 0.000 0.621 69 A CB 1.113 20.140 19.000 0.045 0.000 1.350 69 A HN 0.670 nan 8.150 nan 0.000 0.496 70 A N -1.116 121.713 122.820 0.014 0.000 2.549 70 A HA 0.967 5.286 4.320 -0.002 0.000 0.297 70 A C -0.081 177.476 177.584 -0.044 0.000 1.061 70 A CA 0.215 52.248 52.037 -0.006 0.000 0.690 70 A CB 1.332 20.329 19.000 -0.005 0.000 1.287 70 A HN 2.610 nan 8.150 nan 0.000 0.402 71 G N -0.341 108.428 108.800 -0.052 0.000 2.731 71 G HA2 0.629 4.588 3.960 -0.002 0.000 0.309 71 G HA3 0.629 4.588 3.960 -0.002 0.000 0.309 71 G C -1.636 173.229 174.900 -0.059 0.000 1.273 71 G CA -0.507 44.539 45.100 -0.090 0.000 0.798 71 G HN 0.832 nan 8.290 nan 0.000 0.509 72 I N 0.081 120.611 120.570 -0.067 0.000 2.608 72 I HA 0.391 4.560 4.170 -0.002 0.000 0.295 72 I C -0.155 175.955 176.117 -0.012 0.000 1.049 72 I CA -1.130 60.150 61.300 -0.032 0.000 1.063 72 I CB 2.480 40.462 38.000 -0.029 0.000 1.248 72 I HN 0.159 nan 8.210 nan 0.000 0.424 73 V N 5.245 125.161 119.914 0.003 0.000 2.421 73 V HA -0.005 4.115 4.120 -0.002 0.000 0.271 73 V C 1.315 177.428 176.094 0.032 0.000 1.031 73 V CA 0.216 62.526 62.300 0.017 0.000 1.032 73 V CB 0.524 32.355 31.823 0.012 0.000 1.009 73 V HN 0.860 nan 8.190 nan 0.000 0.477 74 E N 3.634 123.870 120.200 0.060 0.000 2.122 74 E HA -0.022 4.327 4.350 -0.002 0.000 0.190 74 E C 0.667 177.289 176.600 0.037 0.000 0.977 74 E CA 1.122 57.571 56.400 0.081 0.000 0.820 74 E CB 0.627 30.434 29.700 0.178 0.000 0.770 74 E HN 0.849 nan 8.360 nan 0.000 0.462 75 S N -0.949 114.766 115.700 0.024 0.000 2.586 75 S HA 0.449 4.918 4.470 -0.002 0.000 0.277 75 S C -0.595 174.003 174.600 -0.003 0.000 1.131 75 S CA -0.481 57.720 58.200 0.002 0.000 0.848 75 S CB 1.345 64.537 63.200 -0.013 0.000 1.091 75 S HN 0.115 nan 8.310 nan 0.000 0.453 76 V N -0.409 119.496 119.914 -0.015 0.000 3.019 76 V HA 1.051 5.170 4.120 -0.002 0.000 0.317 76 V C 0.677 176.744 176.094 -0.045 0.000 1.094 76 V CA -0.121 62.166 62.300 -0.022 0.000 1.000 76 V CB 1.076 32.888 31.823 -0.020 0.000 1.060 76 V HN 1.438 nan 8.190 nan 0.000 0.443 77 G N 0.588 109.350 108.800 -0.062 0.000 2.557 77 G HA2 0.518 4.477 3.960 -0.002 0.000 0.302 77 G HA3 0.518 4.477 3.960 -0.002 0.000 0.302 77 G C -0.377 174.432 174.900 -0.152 0.000 1.311 77 G CA -0.844 44.197 45.100 -0.098 0.000 1.030 77 G HN 0.880 nan 8.290 nan 0.000 0.509 78 E N -0.382 119.697 120.200 -0.202 0.000 2.360 78 E HA 0.362 4.711 4.350 -0.002 0.000 0.269 78 E C 0.937 177.249 176.600 -0.481 0.000 1.022 78 E CA 0.567 56.816 56.400 -0.253 0.000 0.887 78 E CB 0.975 30.548 29.700 -0.212 0.000 0.990 78 E HN 1.084 nan 8.360 nan 0.000 0.426 79 G N 1.764 110.345 108.800 -0.366 0.000 2.195 79 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.246 79 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.246 79 G C 0.333 175.156 174.900 -0.129 0.000 0.984 79 G CA 0.029 44.886 45.100 -0.406 0.000 0.633 79 G HN 0.425 nan 8.290 nan 0.000 0.525 80 V N 1.923 121.768 119.914 -0.116 0.000 2.446 80 V HA 0.407 4.526 4.120 -0.002 0.000 0.276 80 V C 1.442 177.550 176.094 0.023 0.000 1.030 80 V CA 1.447 63.752 62.300 0.008 0.000 1.033 80 V CB 1.155 32.970 31.823 -0.013 0.000 0.993 80 V HN 0.359 nan 8.190 nan 0.000 0.477 81 T N 1.908 116.495 114.554 0.055 0.000 2.969 81 T HA -0.034 4.315 4.350 -0.002 0.000 0.250 81 T C 1.825 176.542 174.700 0.028 0.000 1.021 81 T CA 0.837 62.960 62.100 0.038 0.000 1.003 81 T CB 0.257 69.156 68.868 0.050 0.000 1.040 81 T HN 0.871 nan 8.240 nan 0.000 0.492 82 T N 0.773 115.346 114.554 0.031 0.000 2.978 82 T HA 0.192 4.541 4.350 -0.002 0.000 0.262 82 T C 0.779 175.488 174.700 0.014 0.000 1.063 82 T CA 0.373 62.486 62.100 0.020 0.000 1.140 82 T CB -0.484 68.396 68.868 0.020 0.000 0.886 82 T HN 0.296 nan 8.240 nan 0.000 0.470 83 V N -1.877 118.046 119.914 0.015 0.000 2.876 83 V HA 0.931 5.050 4.120 -0.002 0.000 0.312 83 V C -1.317 174.781 176.094 0.006 0.000 1.085 83 V CA -1.405 60.901 62.300 0.010 0.000 0.945 83 V CB 2.183 34.013 31.823 0.011 0.000 1.017 83 V HN -0.003 nan 8.190 nan 0.000 0.428 84 K N 2.925 123.327 120.400 0.004 0.000 2.350 84 K HA 0.794 5.113 4.320 -0.002 0.000 0.241 84 K C -2.966 173.636 176.600 0.003 0.000 0.994 84 K CA -2.415 53.873 56.287 0.001 0.000 0.839 84 K CB 1.990 34.490 32.500 -0.000 0.000 1.244 84 K HN 0.520 nan 8.250 nan 0.000 0.443 85 P HA 0.042 nan 4.420 nan 0.000 0.267 85 P C 0.377 177.681 177.300 0.006 0.000 1.201 85 P CA 1.048 64.152 63.100 0.006 0.000 0.775 85 P CB 0.536 32.239 31.700 0.004 0.000 0.854 86 G N 1.155 109.960 108.800 0.009 0.000 2.284 86 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.247 86 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.247 86 G C 0.130 175.032 174.900 0.002 0.000 1.012 86 G CA -0.057 45.047 45.100 0.006 0.000 0.618 86 G HN 0.529 nan 8.290 nan 0.000 0.521 87 D N 1.555 121.957 120.400 0.003 0.000 2.443 87 D HA 0.356 4.995 4.640 -0.002 0.000 0.239 87 D C 0.798 177.097 176.300 -0.001 0.000 1.136 87 D CA 0.409 54.409 54.000 0.001 0.000 0.879 87 D CB 0.624 41.426 40.800 0.003 0.000 1.195 87 D HN 0.358 nan 8.370 nan 0.000 0.443 88 K N 0.935 121.333 120.400 -0.003 0.000 2.249 88 K HA 0.364 4.684 4.320 -0.002 0.000 0.280 88 K C -0.240 176.358 176.600 -0.004 0.000 1.033 88 K CA -0.524 55.760 56.287 -0.006 0.000 0.946 88 K CB 0.943 33.441 32.500 -0.004 0.000 1.005 88 K HN 0.253 nan 8.250 nan 0.000 0.469 89 V N 0.355 120.265 119.914 -0.006 0.000 3.130 89 V HA 0.629 4.748 4.120 -0.002 0.000 0.310 89 V C -0.716 175.380 176.094 0.003 0.000 1.158 89 V CA -1.082 61.218 62.300 -0.000 0.000 1.029 89 V CB 1.920 33.746 31.823 0.004 0.000 1.057 89 V HN 0.613 nan 8.190 nan 0.000 0.436 90 I N 3.210 123.789 120.570 0.015 0.000 2.468 90 I HA 0.448 4.617 4.170 -0.002 0.000 0.284 90 I C -2.657 173.495 176.117 0.057 0.000 1.038 90 I CA -1.886 59.434 61.300 0.034 0.000 1.083 90 I CB 2.914 40.935 38.000 0.036 0.000 1.223 90 I HN 0.537 nan 8.210 nan 0.000 0.443 91 P HA 0.213 nan 4.420 nan 0.000 0.276 91 P C -1.064 176.325 177.300 0.147 0.000 1.230 91 P CA -0.166 62.990 63.100 0.093 0.000 0.776 91 P CB 1.001 32.757 31.700 0.092 0.000 0.888 92 L N 4.629 125.936 121.223 0.139 0.000 2.265 92 L HA 0.341 4.680 4.340 -0.002 0.000 0.289 92 L C 1.710 178.664 176.870 0.139 0.000 1.033 92 L CA -0.846 54.107 54.840 0.188 0.000 0.814 92 L CB 0.384 42.518 42.059 0.126 0.000 1.203 92 L HN 0.352 nan 8.230 nan 0.000 0.423 93 F N 0.179 120.175 119.950 0.077 0.000 2.583 93 F HA 0.050 4.576 4.527 -0.002 0.000 0.297 93 F C 0.477 176.248 175.800 -0.049 0.000 1.131 93 F CA -0.001 57.951 58.000 -0.080 0.000 1.467 93 F CB -0.460 38.383 39.000 -0.262 0.000 1.097 93 F HN 0.319 nan 8.300 nan 0.000 0.586 94 T N 2.593 117.016 114.554 -0.218 0.000 2.937 94 T HA 0.384 4.733 4.350 -0.002 0.000 0.297 94 T C -2.654 172.038 174.700 -0.014 0.000 0.991 94 T CA -1.460 60.590 62.100 -0.084 0.000 0.990 94 T CB 2.307 71.143 68.868 -0.053 0.000 0.991 94 T HN -0.245 nan 8.240 nan 0.000 0.440 95 P HA 0.312 nan 4.420 nan 0.000 0.277 95 P C -0.610 176.662 177.300 -0.047 0.000 1.276 95 P CA -0.539 62.539 63.100 -0.036 0.000 0.788 95 P CB 0.564 32.233 31.700 -0.051 0.000 1.114 96 Q N -0.076 119.696 119.800 -0.047 0.000 3.662 96 Q HA 0.171 4.510 4.340 -0.002 0.000 0.237 96 Q C 0.525 176.497 176.000 -0.048 0.000 0.895 96 Q CA -0.248 55.527 55.803 -0.047 0.000 0.767 96 Q CB -0.440 28.271 28.738 -0.045 0.000 1.469 96 Q HN 0.653 nan 8.270 nan 0.000 0.424 97 C N -0.008 119.258 119.300 -0.057 0.000 2.409 97 C HA 0.166 4.625 4.460 -0.002 0.000 0.284 97 C C 1.769 176.724 174.990 -0.059 0.000 1.354 97 C CA 1.015 59.995 59.018 -0.063 0.000 1.787 97 C CB -1.306 26.390 27.740 -0.073 0.000 1.900 97 C HN 1.037 nan 8.230 nan 0.000 0.520 98 G N 1.224 109.994 108.800 -0.048 0.000 2.196 98 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.268 98 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.268 98 G C 0.699 175.574 174.900 -0.041 0.000 0.975 98 G CA 1.303 46.378 45.100 -0.040 0.000 0.648 98 G HN 0.927 nan 8.290 nan 0.000 0.538 99 K N -0.649 119.721 120.400 -0.049 0.000 2.450 99 K HA 0.410 4.729 4.320 -0.002 0.000 0.206 99 K C 1.304 177.878 176.600 -0.042 0.000 1.148 99 K CA 0.577 56.836 56.287 -0.047 0.000 1.014 99 K CB -0.610 31.856 32.500 -0.057 0.000 0.966 99 K HN 0.896 nan 8.250 nan 0.000 0.566 100 C N 0.017 119.290 119.300 -0.045 0.000 2.422 100 C HA 0.483 4.942 4.460 -0.002 0.000 0.364 100 C C 1.846 176.818 174.990 -0.031 0.000 1.251 100 C CA -0.936 58.057 59.018 -0.041 0.000 2.441 100 C CB 1.586 29.294 27.740 -0.053 0.000 2.393 100 C HN 0.680 nan 8.230 nan 0.000 0.606 101 R N 0.744 121.230 120.500 -0.025 0.000 2.134 101 R HA -0.139 4.200 4.340 -0.002 0.000 0.248 101 R C 1.758 178.051 176.300 -0.011 0.000 1.143 101 R CA 2.762 58.853 56.100 -0.015 0.000 0.957 101 R CB -0.616 29.677 30.300 -0.010 0.000 0.867 101 R HN 0.800 nan 8.270 nan 0.000 0.441 102 V N 0.418 120.325 119.914 -0.011 0.000 2.233 102 V HA -0.360 3.759 4.120 -0.002 0.000 0.247 102 V C 2.655 178.746 176.094 -0.006 0.000 1.050 102 V CA 2.072 64.372 62.300 -0.000 0.000 1.010 102 V CB -0.712 31.112 31.823 0.001 0.000 0.637 102 V HN 0.566 nan 8.190 nan 0.000 0.444 103 C N -0.107 119.181 119.300 -0.019 0.000 2.411 103 C HA -0.169 4.290 4.460 -0.002 0.000 0.279 103 C C 2.678 177.659 174.990 -0.015 0.000 1.288 103 C CA 1.044 60.050 59.018 -0.020 0.000 1.764 103 C CB -1.189 26.532 27.740 -0.032 0.000 1.974 103 C HN 0.552 nan 8.230 nan 0.000 0.498 104 K N 0.283 120.675 120.400 -0.015 0.000 2.296 104 K HA -0.026 4.293 4.320 -0.002 0.000 0.200 104 K C 0.735 177.331 176.600 -0.006 0.000 1.048 104 K CA 0.192 56.472 56.287 -0.012 0.000 0.966 104 K CB -0.170 32.322 32.500 -0.013 0.000 0.754 104 K HN 0.445 nan 8.250 nan 0.000 0.466 105 N N 1.647 120.345 118.700 -0.004 0.000 2.470 105 N HA 0.030 4.769 4.740 -0.002 0.000 0.268 105 N C -2.194 173.316 175.510 -0.000 0.000 1.136 105 N CA -1.601 51.449 53.050 -0.000 0.000 0.961 105 N CB 1.465 39.954 38.487 0.003 0.000 1.067 105 N HN -0.190 nan 8.380 nan 0.000 0.468 106 P HA -0.091 nan 4.420 nan 0.000 0.221 106 P C 0.215 177.512 177.300 -0.004 0.000 1.145 106 P CA 1.208 64.308 63.100 -0.001 0.000 0.795 106 P CB 0.255 31.955 31.700 -0.001 0.000 0.775 107 E N -1.760 118.438 120.200 -0.004 0.000 2.693 107 E HA 0.218 4.567 4.350 -0.002 0.000 0.214 107 E C -0.331 176.267 176.600 -0.004 0.000 0.990 107 E CA -0.039 56.355 56.400 -0.010 0.000 1.047 107 E CB 0.247 29.939 29.700 -0.012 0.000 1.039 107 E HN 0.022 nan 8.360 nan 0.000 0.475 108 S N 1.820 117.525 115.700 0.007 0.000 2.607 108 S HA 0.431 4.900 4.470 -0.002 0.000 0.303 108 S C 0.425 175.046 174.600 0.034 0.000 1.086 108 S CA -0.703 57.513 58.200 0.027 0.000 0.995 108 S CB 1.246 64.467 63.200 0.035 0.000 1.084 108 S HN 0.363 nan 8.310 nan 0.000 0.507 109 N N -0.268 118.473 118.700 0.069 0.000 2.011 109 N HA -0.051 4.688 4.740 -0.002 0.000 0.228 109 N C -0.648 174.932 175.510 0.116 0.000 1.378 109 N CA -0.164 52.925 53.050 0.065 0.000 0.852 109 N CB -0.289 38.229 38.487 0.051 0.000 1.111 109 N HN 0.570 nan 8.380 nan 0.000 0.497 110 Y N 3.048 123.351 120.300 0.006 0.000 2.532 110 Y HA 0.328 4.877 4.550 -0.001 0.000 0.337 110 Y C 0.480 176.379 175.900 -0.002 0.000 1.274 110 Y CA -1.330 56.776 58.100 0.010 0.000 1.817 110 Y CB -0.853 37.615 38.460 0.013 0.000 1.769 110 Y HN 0.260 nan 8.280 nan 0.000 0.447 111 C N 5.595 124.808 119.300 -0.145 0.000 2.597 111 C HA -0.020 4.439 4.460 -0.002 0.000 0.412 111 C C 1.921 176.730 174.990 -0.303 0.000 1.348 111 C CA -0.303 58.611 59.018 -0.174 0.000 1.769 111 C CB -0.650 27.020 27.740 -0.117 0.000 2.641 111 C HN 0.957 nan 8.230 nan 0.000 0.612 112 L N 3.386 124.483 121.223 -0.209 0.000 2.549 112 L HA -0.049 4.290 4.340 -0.002 0.000 0.230 112 L C 2.039 178.801 176.870 -0.180 0.000 1.162 112 L CA 1.002 55.721 54.840 -0.202 0.000 0.834 112 L CB -0.644 41.346 42.059 -0.114 0.000 0.947 112 L HN 0.699 nan 8.230 nan 0.000 0.452 113 K N 0.728 121.030 120.400 -0.164 0.000 2.444 113 K HA 0.023 4.343 4.320 -0.002 0.000 0.193 113 K C 0.517 177.040 176.600 -0.129 0.000 1.024 113 K CA -0.183 56.030 56.287 -0.123 0.000 1.077 113 K CB -0.362 32.080 32.500 -0.096 0.000 0.833 113 K HN 0.480 nan 8.250 nan 0.000 0.517 114 N N -0.661 117.922 118.700 -0.196 0.000 2.326 114 N HA -0.042 4.697 4.740 -0.002 0.000 0.239 114 N C -0.075 175.376 175.510 -0.099 0.000 1.301 114 N CA -0.052 52.900 53.050 -0.163 0.000 0.909 114 N CB 0.654 38.971 38.487 -0.283 0.000 1.156 114 N HN -0.172 nan 8.380 nan 0.000 0.462 115 D N -0.887 119.481 120.400 -0.054 0.000 2.623 115 D HA 0.140 4.779 4.640 -0.002 0.000 0.252 115 D C 0.260 176.557 176.300 -0.004 0.000 1.294 115 D CA -0.324 53.660 54.000 -0.026 0.000 0.824 115 D CB 0.017 40.803 40.800 -0.023 0.000 1.070 115 D HN 0.523 nan 8.370 nan 0.000 0.487 116 L N -0.776 120.468 121.223 0.035 0.000 2.269 116 L HA 0.434 4.773 4.340 -0.002 0.000 0.200 116 L C 2.044 178.985 176.870 0.118 0.000 1.069 116 L CA 1.622 56.517 54.840 0.090 0.000 0.804 116 L CB -0.723 41.456 42.059 0.201 0.000 0.987 116 L HN 0.095 nan 8.230 nan 0.000 0.468 117 G N -0.072 108.826 108.800 0.164 0.000 2.545 117 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.217 117 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.217 117 G C 0.729 175.674 174.900 0.075 0.000 1.218 117 G CA 0.857 46.044 45.100 0.145 0.000 0.787 117 G HN 0.478 nan 8.290 nan 0.000 0.571 118 N N 0.816 119.546 118.700 0.051 0.000 2.682 118 N HA 0.332 5.071 4.740 -0.002 0.000 0.252 118 N C -3.059 172.471 175.510 0.035 0.000 1.081 118 N CA -1.376 51.697 53.050 0.037 0.000 0.844 118 N CB 1.957 40.461 38.487 0.027 0.000 1.167 118 N HN -0.057 nan 8.380 nan 0.000 0.523 119 P HA 0.087 nan 4.420 nan 0.000 0.263 119 P C 0.060 177.391 177.300 0.051 0.000 1.195 119 P CA 0.073 63.205 63.100 0.053 0.000 0.762 119 P CB 0.804 32.549 31.700 0.075 0.000 0.799 120 R N 2.413 122.952 120.500 0.065 0.000 2.316 120 R HA 0.224 4.563 4.340 -0.002 0.000 0.201 120 R C 1.186 177.587 176.300 0.169 0.000 0.888 120 R CA 0.439 56.590 56.100 0.087 0.000 1.041 120 R CB 0.116 30.457 30.300 0.067 0.000 1.115 120 R HN 0.728 nan 8.270 nan 0.000 0.559 121 G N 2.405 111.316 108.800 0.185 0.000 2.198 121 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.257 121 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.257 121 G C 0.174 175.282 174.900 0.347 0.000 1.042 121 G CA 0.825 46.122 45.100 0.329 0.000 0.791 121 G HN 0.479 nan 8.290 nan 0.000 0.502 122 T N -2.994 111.644 114.554 0.140 0.000 2.742 122 T HA 0.798 5.148 4.350 -0.002 0.000 0.282 122 T C 0.395 174.967 174.700 -0.214 0.000 1.025 122 T CA -1.036 61.038 62.100 -0.043 0.000 1.020 122 T CB 2.161 71.023 68.868 -0.009 0.000 1.317 122 T HN 0.420 nan 8.240 nan 0.000 0.538 123 L N 0.819 121.836 121.223 -0.343 0.000 2.454 123 L HA 0.354 4.693 4.340 -0.002 0.000 0.256 123 L C 2.038 178.826 176.870 -0.136 0.000 1.136 123 L CA -0.863 53.809 54.840 -0.280 0.000 0.804 123 L CB 0.620 42.491 42.059 -0.312 0.000 1.181 123 L HN 0.850 nan 8.230 nan 0.000 0.469 124 Q N 0.305 120.047 119.800 -0.096 0.000 2.449 124 Q HA -0.211 4.128 4.340 -0.002 0.000 0.214 124 Q C 0.627 176.596 176.000 -0.053 0.000 0.986 124 Q CA 1.377 57.141 55.803 -0.065 0.000 0.893 124 Q CB -0.129 28.575 28.738 -0.057 0.000 0.940 124 Q HN 0.606 nan 8.270 nan 0.000 0.477 125 D N -1.573 118.793 120.400 -0.056 0.000 2.339 125 D HA 0.050 4.689 4.640 -0.002 0.000 0.217 125 D C 1.055 177.334 176.300 -0.035 0.000 1.050 125 D CA 0.664 54.642 54.000 -0.037 0.000 0.856 125 D CB 0.191 40.975 40.800 -0.027 0.000 0.922 125 D HN 0.221 nan 8.370 nan 0.000 0.518 126 G N 0.387 109.162 108.800 -0.042 0.000 2.159 126 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.256 126 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.256 126 G C 0.392 175.278 174.900 -0.023 0.000 0.977 126 G CA 0.700 45.787 45.100 -0.023 0.000 0.652 126 G HN 0.816 nan 8.290 nan 0.000 0.531 127 T N -2.644 111.879 114.554 -0.052 0.000 2.930 127 T HA 0.813 5.162 4.350 -0.002 0.000 0.290 127 T C -0.103 174.548 174.700 -0.082 0.000 1.052 127 T CA -0.885 61.188 62.100 -0.045 0.000 1.017 127 T CB 2.369 71.217 68.868 -0.034 0.000 1.137 127 T HN 0.425 nan 8.240 nan 0.000 0.511 128 R N -0.174 120.314 120.500 -0.021 0.000 2.720 128 R HA 0.605 4.944 4.340 -0.002 0.000 0.272 128 R C 0.830 177.170 176.300 0.068 0.000 0.991 128 R CA -1.100 55.047 56.100 0.080 0.000 1.010 128 R CB 1.060 31.428 30.300 0.114 0.000 1.141 128 R HN 0.462 nan 8.270 nan 0.000 0.494 129 R N 0.810 121.385 120.500 0.126 0.000 2.476 129 R HA 0.210 4.549 4.340 -0.002 0.000 0.276 129 R C -0.462 175.713 176.300 -0.207 0.000 0.941 129 R CA 0.164 56.183 56.100 -0.136 0.000 1.088 129 R CB 0.498 30.641 30.300 -0.262 0.000 1.216 129 R HN 0.316 nan 8.270 nan 0.000 0.533 130 F N 1.146 121.109 119.950 0.023 0.000 2.450 130 F HA 0.443 4.969 4.527 -0.002 0.000 0.332 130 F C 0.831 176.619 175.800 -0.020 0.000 1.093 130 F CA -0.786 57.187 58.000 -0.045 0.000 1.003 130 F CB 1.706 40.620 39.000 -0.143 0.000 1.151 130 F HN -0.194 nan 8.300 nan 0.000 0.474 131 T N -1.297 113.385 114.554 0.213 0.000 2.900 131 T HA 0.631 4.980 4.350 -0.002 0.000 0.303 131 T C -1.456 173.319 174.700 0.125 0.000 1.142 131 T CA -0.952 61.227 62.100 0.132 0.000 1.007 131 T CB 1.528 70.456 68.868 0.100 0.000 1.156 131 T HN 0.882 nan 8.240 nan 0.000 0.490 132 C N 2.540 121.921 119.300 0.135 0.000 2.924 132 C HA 0.664 5.123 4.460 -0.002 0.000 0.400 132 C C -0.219 174.902 174.990 0.219 0.000 1.032 132 C CA -0.528 58.594 59.018 0.174 0.000 1.236 132 C CB -0.453 27.393 27.740 0.177 0.000 1.660 132 C HN 1.173 nan 8.230 nan 0.000 0.510 133 R N 3.854 124.451 120.500 0.162 0.000 3.267 133 R HA -0.126 4.213 4.340 -0.002 0.000 0.254 133 R C 1.155 177.519 176.300 0.107 0.000 0.993 133 R CA 1.451 57.626 56.100 0.124 0.000 0.670 133 R CB -1.669 28.704 30.300 0.122 0.000 1.125 133 R HN 2.378 nan 8.270 nan 0.000 0.434 134 G N -0.813 108.043 108.800 0.093 0.000 2.166 134 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.260 134 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.260 134 G C 0.018 174.972 174.900 0.090 0.000 0.986 134 G CA 0.978 46.124 45.100 0.077 0.000 0.683 134 G HN 0.414 nan 8.290 nan 0.000 0.527 135 K N 1.017 121.492 120.400 0.125 0.000 2.270 135 K HA 0.485 4.804 4.320 -0.002 0.000 0.255 135 K C -2.538 174.129 176.600 0.113 0.000 0.936 135 K CA -2.119 54.251 56.287 0.138 0.000 0.809 135 K CB 2.836 35.471 32.500 0.225 0.000 1.131 135 K HN 0.004 nan 8.250 nan 0.000 0.427 136 P HA 0.172 nan 4.420 nan 0.000 0.276 136 P C -0.712 176.583 177.300 -0.010 0.000 1.230 136 P CA -0.247 62.870 63.100 0.028 0.000 0.776 136 P CB 0.759 32.451 31.700 -0.012 0.000 0.888 137 I N 3.311 123.886 120.570 0.009 0.000 2.493 137 I HA 0.312 4.481 4.170 -0.002 0.000 0.298 137 I C 0.846 176.981 176.117 0.030 0.000 0.998 137 I CA -1.056 60.235 61.300 -0.015 0.000 1.137 137 I CB 0.601 38.563 38.000 -0.062 0.000 1.310 137 I HN 0.409 nan 8.210 nan 0.000 0.445 138 H N 4.050 123.202 119.070 0.137 0.000 2.562 138 H HA 0.311 4.866 4.556 -0.001 0.000 0.352 138 H C 0.213 175.723 175.328 0.302 0.000 1.125 138 H CA 0.036 56.227 56.048 0.238 0.000 1.379 138 H CB 0.654 30.523 29.762 0.178 0.000 1.464 138 H HN 0.407 nan 8.280 nan 0.000 0.563 139 H N 0.890 120.200 119.070 0.401 0.000 2.509 139 H HA 0.156 4.711 4.556 -0.002 0.000 0.360 139 H C -0.773 174.796 175.328 0.402 0.000 1.398 139 H CA -0.156 56.137 56.048 0.409 0.000 1.429 139 H CB 1.102 31.028 29.762 0.274 0.000 1.611 139 H HN 0.385 nan 8.280 nan 0.000 0.606 140 F N 1.099 121.231 119.950 0.304 0.000 2.579 140 F HA 0.182 4.708 4.527 -0.002 0.000 0.325 140 F C -0.071 175.826 175.800 0.160 0.000 1.162 140 F CA -0.824 57.287 58.000 0.184 0.000 0.946 140 F CB 0.192 39.272 39.000 0.133 0.000 1.211 140 F HN 0.541 nan 8.300 nan 0.000 0.447 141 L N 5.807 126.791 121.223 -0.398 0.000 4.001 141 L HA -0.284 4.055 4.340 -0.002 0.000 0.413 141 L C 1.178 178.007 176.870 -0.069 0.000 1.185 141 L CA 0.945 55.570 54.840 -0.358 0.000 0.963 141 L CB -1.903 39.771 42.059 -0.642 0.000 1.976 141 L HN 1.232 nan 8.230 nan 0.000 0.939 142 G N -0.519 108.304 108.800 0.039 0.000 2.203 142 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.263 142 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.263 142 G C 0.699 175.686 174.900 0.146 0.000 1.012 142 G CA 1.460 46.609 45.100 0.081 0.000 0.749 142 G HN 0.722 nan 8.290 nan 0.000 0.512 143 T N -4.887 109.782 114.554 0.192 0.000 3.115 143 T HA 0.377 4.726 4.350 -0.002 0.000 0.256 143 T C 1.372 176.222 174.700 0.251 0.000 0.970 143 T CA 1.138 63.359 62.100 0.201 0.000 1.010 143 T CB 0.024 68.998 68.868 0.176 0.000 1.151 143 T HN 1.271 nan 8.240 nan 0.000 0.479 144 S N 2.490 118.361 115.700 0.286 0.000 3.378 144 S HA -0.174 4.295 4.470 -0.002 0.000 0.365 144 S C 1.102 175.790 174.600 0.146 0.000 0.951 144 S CA 0.862 59.213 58.200 0.251 0.000 1.274 144 S CB -2.127 61.289 63.200 0.360 0.000 0.915 144 S HN 1.027 nan 8.310 nan 0.000 0.513 145 T N -2.728 111.856 114.554 0.049 0.000 3.160 145 T HA 0.108 4.457 4.350 -0.002 0.000 0.257 145 T C 0.501 175.308 174.700 0.179 0.000 1.147 145 T CA 0.188 62.309 62.100 0.037 0.000 1.064 145 T CB -0.360 68.508 68.868 0.000 0.000 0.949 145 T HN 0.349 nan 8.240 nan 0.000 0.526 146 F N 2.554 122.600 119.950 0.159 0.000 2.913 146 F HA 0.612 5.138 4.527 -0.002 0.000 0.306 146 F C 0.859 176.808 175.800 0.248 0.000 1.205 146 F CA -1.490 56.683 58.000 0.289 0.000 1.359 146 F CB -1.090 38.007 39.000 0.162 0.000 1.260 146 F HN 0.170 nan 8.300 nan 0.000 0.545 147 S N -0.841 114.962 115.700 0.171 0.000 2.541 147 S HA 0.295 4.764 4.470 -0.002 0.000 0.271 147 S C 0.744 175.165 174.600 -0.298 0.000 1.133 147 S CA -0.497 57.675 58.200 -0.046 0.000 0.876 147 S CB 1.497 64.647 63.200 -0.084 0.000 1.105 147 S HN 0.345 nan 8.310 nan 0.000 0.470 148 Q N 0.977 120.598 119.800 -0.299 0.000 2.234 148 Q HA -0.033 4.306 4.340 -0.002 0.000 0.206 148 Q C -0.679 174.935 176.000 -0.644 0.000 0.980 148 Q CA 1.555 57.065 55.803 -0.488 0.000 0.869 148 Q CB 0.034 28.660 28.738 -0.188 0.000 0.912 148 Q HN 0.646 nan 8.270 nan 0.000 0.436 149 Y N -2.076 118.139 120.300 -0.141 0.000 2.562 149 Y HA 0.467 5.017 4.550 -0.002 0.000 0.345 149 Y C -0.263 175.686 175.900 0.082 0.000 1.045 149 Y CA -0.793 57.275 58.100 -0.054 0.000 1.028 149 Y CB 2.619 41.078 38.460 -0.002 0.000 1.297 149 Y HN -0.345 nan 8.280 nan 0.000 0.463 150 T N 1.165 115.873 114.554 0.257 0.000 2.853 150 T HA 0.686 5.035 4.350 -0.002 0.000 0.311 150 T C -2.024 172.770 174.700 0.157 0.000 1.307 150 T CA -0.546 61.736 62.100 0.304 0.000 1.019 150 T CB 1.111 70.155 68.868 0.292 0.000 1.264 150 T HN 0.357 nan 8.240 nan 0.000 0.497 151 V N 3.290 123.246 119.914 0.070 0.000 2.513 151 V HA 0.817 4.936 4.120 -0.002 0.000 0.299 151 V C -0.307 175.825 176.094 0.064 0.000 1.035 151 V CA -0.530 61.787 62.300 0.029 0.000 0.889 151 V CB 1.522 33.319 31.823 -0.044 0.000 0.988 151 V HN 0.766 nan 8.190 nan 0.000 0.440 152 V N 2.088 122.031 119.914 0.048 0.000 3.102 152 V HA 0.475 4.594 4.120 -0.002 0.000 0.312 152 V C -0.667 175.441 176.094 0.023 0.000 1.135 152 V CA -0.937 61.392 62.300 0.048 0.000 1.022 152 V CB 2.466 34.328 31.823 0.064 0.000 1.056 152 V HN 0.830 nan 8.190 nan 0.000 0.436 153 D N 1.089 121.498 120.400 0.014 0.000 2.341 153 D HA 0.123 4.762 4.640 -0.002 0.000 0.245 153 D C 0.920 177.238 176.300 0.030 0.000 1.106 153 D CA 0.018 54.028 54.000 0.017 0.000 0.905 153 D CB 1.933 42.731 40.800 -0.003 0.000 1.202 153 D HN 0.799 nan 8.370 nan 0.000 0.426 154 E N 1.943 122.173 120.200 0.051 0.000 2.070 154 E HA -0.270 4.079 4.350 -0.002 0.000 0.197 154 E C 1.183 177.799 176.600 0.026 0.000 1.004 154 E CA 1.380 57.811 56.400 0.051 0.000 0.805 154 E CB 0.082 29.838 29.700 0.095 0.000 0.744 154 E HN 0.439 nan 8.360 nan 0.000 0.451 155 N N 0.095 118.800 118.700 0.008 0.000 2.609 155 N HA -0.075 4.665 4.740 -0.002 0.000 0.190 155 N C 0.458 175.962 175.510 -0.010 0.000 1.157 155 N CA 1.026 54.069 53.050 -0.012 0.000 0.918 155 N CB 0.242 38.708 38.487 -0.035 0.000 0.978 155 N HN 0.148 nan 8.380 nan 0.000 0.448 156 A N -0.540 122.283 122.820 0.005 0.000 2.606 156 A HA 0.532 4.851 4.320 -0.002 0.000 0.290 156 A C -0.501 177.103 177.584 0.034 0.000 1.174 156 A CA -0.443 51.605 52.037 0.017 0.000 0.958 156 A CB 0.431 19.443 19.000 0.020 0.000 1.194 156 A HN 0.062 nan 8.150 nan 0.000 0.526 157 V N -0.094 119.835 119.914 0.025 0.000 2.841 157 V HA 0.795 4.914 4.120 -0.002 0.000 0.310 157 V C -0.263 175.840 176.094 0.015 0.000 1.090 157 V CA -0.357 61.960 62.300 0.028 0.000 0.930 157 V CB 1.769 33.609 31.823 0.028 0.000 1.014 157 V HN 0.557 nan 8.190 nan 0.000 0.425 158 A N 3.221 126.048 122.820 0.012 0.000 2.374 158 A HA 0.738 5.057 4.320 -0.002 0.000 0.305 158 A C -0.631 176.953 177.584 -0.000 0.000 1.053 158 A CA -0.738 51.298 52.037 -0.002 0.000 0.726 158 A CB 1.459 20.448 19.000 -0.017 0.000 1.229 158 A HN 0.794 nan 8.150 nan 0.000 0.431 159 K N 3.204 123.602 120.400 -0.002 0.000 2.276 159 K HA 0.550 4.869 4.320 -0.002 0.000 0.283 159 K C -0.273 176.324 176.600 -0.004 0.000 1.044 159 K CA -0.275 56.012 56.287 -0.001 0.000 0.944 159 K CB 0.306 32.806 32.500 0.001 0.000 1.012 159 K HN 0.723 nan 8.250 nan 0.000 0.472 160 I N -0.799 119.769 120.570 -0.003 0.000 3.436 160 I HA 0.371 4.540 4.170 -0.002 0.000 0.296 160 I C -0.051 176.066 176.117 0.000 0.000 1.143 160 I CA -1.132 60.166 61.300 -0.003 0.000 1.009 160 I CB 1.141 39.137 38.000 -0.006 0.000 1.301 160 I HN 0.552 nan 8.210 nan 0.000 0.503 161 D N 1.257 121.660 120.400 0.004 0.000 2.458 161 D HA 0.062 4.701 4.640 -0.002 0.000 0.243 161 D C 1.111 177.414 176.300 0.005 0.000 1.146 161 D CA 0.481 54.484 54.000 0.005 0.000 0.877 161 D CB 1.781 42.587 40.800 0.009 0.000 1.176 161 D HN 0.733 nan 8.370 nan 0.000 0.461 162 A N 3.916 126.737 122.820 0.001 0.000 2.032 162 A HA -0.129 4.190 4.320 -0.002 0.000 0.221 162 A C 1.847 179.432 177.584 0.002 0.000 1.165 162 A CA 1.859 53.896 52.037 0.001 0.000 0.645 162 A CB -0.181 18.818 19.000 -0.001 0.000 0.807 162 A HN 0.635 nan 8.150 nan 0.000 0.453 163 A N -0.462 122.359 122.820 0.002 0.000 2.307 163 A HA 0.431 4.751 4.320 -0.002 0.000 0.218 163 A C 0.853 178.446 177.584 0.015 0.000 1.228 163 A CA 0.109 52.148 52.037 0.003 0.000 0.857 163 A CB -0.314 18.682 19.000 -0.006 0.000 0.897 163 A HN 0.260 nan 8.150 nan 0.000 0.495 164 S N 3.138 118.851 115.700 0.023 0.000 2.498 164 S HA 0.262 4.731 4.470 -0.002 0.000 0.281 164 S C -2.409 172.214 174.600 0.038 0.000 1.265 164 S CA -0.520 57.706 58.200 0.044 0.000 1.071 164 S CB 0.345 63.563 63.200 0.029 0.000 0.894 164 S HN 0.388 nan 8.310 nan 0.000 0.491 165 P HA 0.113 nan 4.420 nan 0.000 0.263 165 P C 0.615 177.927 177.300 0.019 0.000 1.601 165 P CA -0.156 62.973 63.100 0.050 0.000 1.161 165 P CB -0.023 31.729 31.700 0.088 0.000 1.730 166 L N 1.405 122.632 121.223 0.008 0.000 2.369 166 L HA -0.234 4.105 4.340 -0.002 0.000 0.220 166 L C 1.698 178.570 176.870 0.004 0.000 1.119 166 L CA 1.524 56.363 54.840 -0.002 0.000 0.780 166 L CB -0.940 41.120 42.059 0.002 0.000 0.906 166 L HN 0.226 nan 8.230 nan 0.000 0.442 167 E N -0.059 120.148 120.200 0.012 0.000 2.299 167 E HA -0.073 4.276 4.350 -0.002 0.000 0.193 167 E C 1.948 178.547 176.600 -0.002 0.000 0.998 167 E CA 0.735 57.147 56.400 0.020 0.000 0.851 167 E CB 0.117 29.833 29.700 0.027 0.000 0.795 167 E HN 0.452 nan 8.360 nan 0.000 0.492 168 K N -0.349 120.032 120.400 -0.031 0.000 2.216 168 K HA 0.155 4.474 4.320 -0.002 0.000 0.207 168 K C 1.897 178.373 176.600 -0.207 0.000 1.041 168 K CA 0.284 56.518 56.287 -0.088 0.000 0.966 168 K CB -0.249 32.222 32.500 -0.048 0.000 0.955 168 K HN -0.138 nan 8.250 nan 0.000 0.468 169 V N 2.979 122.728 119.914 -0.276 0.000 2.764 169 V HA -0.306 3.813 4.120 -0.002 0.000 0.261 169 V C 2.389 178.393 176.094 -0.149 0.000 1.108 169 V CA 1.915 64.024 62.300 -0.318 0.000 1.129 169 V CB -0.959 30.730 31.823 -0.224 0.000 0.701 169 V HN 0.569 nan 8.190 nan 0.000 0.495 170 C N -1.819 117.435 119.300 -0.076 0.000 2.419 170 C HA -0.093 4.366 4.460 -0.002 0.000 0.281 170 C C 2.300 177.294 174.990 0.008 0.000 1.336 170 C CA 0.157 59.168 59.018 -0.013 0.000 1.770 170 C CB -1.501 26.251 27.740 0.020 0.000 1.929 170 C HN 0.429 nan 8.230 nan 0.000 0.509 171 L N 1.231 122.445 121.223 -0.015 0.000 2.131 171 L HA 0.014 4.353 4.340 -0.002 0.000 0.210 171 L C 2.583 179.521 176.870 0.113 0.000 1.092 171 L CA 1.514 56.379 54.840 0.043 0.000 0.759 171 L CB -0.703 41.375 42.059 0.032 0.000 0.903 171 L HN 0.343 nan 8.230 nan 0.000 0.435 172 I N -0.691 119.911 120.570 0.054 0.000 2.916 172 I HA -0.183 3.987 4.170 -0.002 0.000 0.267 172 I C 2.277 178.505 176.117 0.184 0.000 1.263 172 I CA 0.918 62.292 61.300 0.123 0.000 1.471 172 I CB -0.753 37.249 38.000 0.004 0.000 1.089 172 I HN 0.340 nan 8.210 nan 0.000 0.468 173 G N -0.612 108.291 108.800 0.172 0.000 2.471 173 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.219 173 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.219 173 G C 1.245 176.384 174.900 0.399 0.000 1.125 173 G CA 0.972 46.223 45.100 0.252 0.000 0.775 173 G HN 0.499 nan 8.290 nan 0.000 0.548 174 C N -2.512 116.991 119.300 0.339 0.000 3.292 174 C HA 0.487 4.946 4.460 -0.002 0.000 0.171 174 C C 2.888 178.054 174.990 0.294 0.000 2.630 174 C CA 1.534 60.776 59.018 0.372 0.000 0.971 174 C CB -0.411 27.470 27.740 0.234 0.000 1.277 174 C HN 0.426 nan 8.230 nan 0.000 0.698 175 G N 1.018 109.929 108.800 0.186 0.000 2.766 175 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.222 175 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.222 175 G C 1.341 176.350 174.900 0.182 0.000 1.225 175 G CA 1.913 47.108 45.100 0.157 0.000 0.784 175 G HN 0.651 nan 8.290 nan 0.000 0.631 176 F N 1.903 121.900 119.950 0.078 0.000 2.102 176 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 176 F C 3.075 178.940 175.800 0.109 0.000 1.105 176 F CA 2.006 60.029 58.000 0.038 0.000 1.239 176 F CB -0.429 38.534 39.000 -0.062 0.000 0.991 176 F HN 0.178 nan 8.300 nan 0.000 0.474 177 S N -0.312 115.509 115.700 0.202 0.000 2.353 177 S HA -0.229 4.240 4.470 -0.002 0.000 0.222 177 S C 1.966 176.780 174.600 0.356 0.000 1.035 177 S CA 1.945 60.294 58.200 0.249 0.000 1.025 177 S CB -0.847 62.557 63.200 0.340 0.000 0.902 177 S HN 0.499 nan 8.310 nan 0.000 0.440 178 T N 1.552 116.312 114.554 0.344 0.000 2.622 178 T HA -0.084 4.265 4.350 -0.002 0.000 0.266 178 T C 2.050 176.822 174.700 0.119 0.000 1.047 178 T CA 1.491 63.763 62.100 0.286 0.000 1.159 178 T CB -1.066 67.960 68.868 0.263 0.000 0.863 178 T HN 0.545 nan 8.240 nan 0.000 0.422 179 G N -0.178 108.636 108.800 0.024 0.000 2.453 179 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.215 179 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.215 179 G C 1.394 176.184 174.900 -0.183 0.000 1.201 179 G CA 0.937 45.984 45.100 -0.087 0.000 0.784 179 G HN 0.518 nan 8.290 nan 0.000 0.545 180 Y N 1.829 121.869 120.300 -0.433 0.000 2.081 180 Y HA -0.117 4.433 4.550 -0.001 0.000 0.280 180 Y C 2.874 178.636 175.900 -0.230 0.000 1.163 180 Y CA 2.080 59.893 58.100 -0.479 0.000 1.135 180 Y CB -0.581 37.285 38.460 -0.989 0.000 0.970 180 Y HN 0.139 nan 8.280 nan 0.000 0.498 181 G N -1.480 107.356 108.800 0.060 0.000 2.432 181 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 181 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 181 G C 1.815 176.574 174.900 -0.236 0.000 1.135 181 G CA 1.008 45.986 45.100 -0.203 0.000 0.767 181 G HN 0.449 nan 8.290 nan 0.000 0.550 182 S N 0.831 116.466 115.700 -0.108 0.000 2.368 182 S HA -0.026 4.443 4.470 -0.002 0.000 0.225 182 S C 2.752 177.377 174.600 0.041 0.000 1.030 182 S CA 1.235 59.436 58.200 0.001 0.000 0.999 182 S CB -0.271 62.970 63.200 0.068 0.000 0.844 182 S HN 0.586 nan 8.310 nan 0.000 0.459 183 A N 0.666 123.364 122.820 -0.204 0.000 1.897 183 A HA 0.047 4.366 4.320 -0.002 0.000 0.215 183 A C 2.256 179.697 177.584 -0.238 0.000 1.181 183 A CA 1.255 53.156 52.037 -0.227 0.000 0.620 183 A CB -0.517 18.183 19.000 -0.499 0.000 0.821 183 A HN 0.360 nan 8.150 nan 0.000 0.443 184 V N 0.389 120.085 119.914 -0.364 0.000 2.599 184 V HA -0.078 4.041 4.120 -0.002 0.000 0.245 184 V C 1.895 177.838 176.094 -0.252 0.000 1.046 184 V CA 1.680 63.779 62.300 -0.336 0.000 1.065 184 V CB -0.657 30.903 31.823 -0.438 0.000 0.703 184 V HN 0.511 nan 8.190 nan 0.000 0.464 185 N N -0.066 118.463 118.700 -0.285 0.000 2.436 185 N HA 0.036 4.775 4.740 -0.002 0.000 0.178 185 N C 1.681 177.100 175.510 -0.152 0.000 1.026 185 N CA 0.998 53.895 53.050 -0.256 0.000 0.880 185 N CB 0.196 38.427 38.487 -0.426 0.000 1.061 185 N HN 0.327 nan 8.380 nan 0.000 0.434 186 V N 1.491 121.339 119.914 -0.110 0.000 2.283 186 V HA 0.057 4.176 4.120 -0.002 0.000 0.239 186 V C 2.445 178.543 176.094 0.008 0.000 1.035 186 V CA 1.759 64.041 62.300 -0.030 0.000 1.018 186 V CB -1.093 30.741 31.823 0.018 0.000 0.658 186 V HN 0.213 nan 8.190 nan 0.000 0.459 187 A N -1.300 121.544 122.820 0.041 0.000 1.898 187 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 187 A C 1.265 178.803 177.584 -0.077 0.000 1.181 187 A CA 1.242 53.294 52.037 0.026 0.000 0.620 187 A CB -0.373 18.617 19.000 -0.016 0.000 0.819 187 A HN 0.585 nan 8.150 nan 0.000 0.442 188 K N -0.884 119.411 120.400 -0.175 0.000 3.353 188 K HA -0.103 4.216 4.320 -0.002 0.000 0.272 188 K C -0.607 175.747 176.600 -0.409 0.000 1.071 188 K CA 0.331 56.500 56.287 -0.197 0.000 0.789 188 K CB -2.059 30.403 32.500 -0.064 0.000 1.325 188 K HN 0.260 nan 8.250 nan 0.000 0.464 189 V N 1.919 121.440 119.914 -0.654 0.000 2.644 189 V HA -0.070 4.049 4.120 -0.002 0.000 0.305 189 V C 1.342 177.223 176.094 -0.355 0.000 1.053 189 V CA 0.934 62.691 62.300 -0.905 0.000 1.186 189 V CB 0.791 32.303 31.823 -0.519 0.000 0.895 189 V HN 0.511 nan 8.190 nan 0.000 0.490 190 T N 5.450 119.919 114.554 -0.141 0.000 2.909 190 T HA 0.452 4.801 4.350 -0.002 0.000 0.286 190 T C -2.441 172.277 174.700 0.031 0.000 1.002 190 T CA -2.045 60.072 62.100 0.028 0.000 1.074 190 T CB 1.551 70.512 68.868 0.154 0.000 0.984 190 T HN 0.557 nan 8.240 nan 0.000 0.495 191 P HA 0.271 nan 4.420 nan 0.000 0.271 191 P C 0.984 178.308 177.300 0.040 0.000 1.220 191 P CA 0.555 63.668 63.100 0.022 0.000 0.768 191 P CB 0.600 32.311 31.700 0.017 0.000 0.848 192 G N 2.201 111.025 108.800 0.041 0.000 2.194 192 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.236 192 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.236 192 G C 0.388 175.326 174.900 0.063 0.000 0.987 192 G CA 0.278 45.404 45.100 0.044 0.000 0.635 192 G HN 0.833 nan 8.290 nan 0.000 0.520 193 S N -0.384 115.377 115.700 0.101 0.000 2.617 193 S HA 0.633 5.102 4.470 -0.002 0.000 0.259 193 S C 0.108 174.793 174.600 0.142 0.000 1.301 193 S CA 0.729 59.026 58.200 0.160 0.000 0.984 193 S CB 1.667 65.070 63.200 0.340 0.000 0.954 193 S HN 0.606 nan 8.310 nan 0.000 0.572 194 T N 1.056 115.703 114.554 0.156 0.000 2.792 194 T HA 0.583 4.932 4.350 -0.002 0.000 0.280 194 T C -0.597 174.216 174.700 0.188 0.000 0.990 194 T CA -0.467 61.707 62.100 0.123 0.000 0.960 194 T CB 0.189 69.097 68.868 0.067 0.000 0.939 194 T HN 0.804 nan 8.240 nan 0.000 0.439 195 C N 2.440 121.849 119.300 0.183 0.000 2.667 195 C HA 0.988 5.447 4.460 -0.002 0.000 0.323 195 C C 0.213 175.306 174.990 0.171 0.000 1.214 195 C CA -0.923 58.247 59.018 0.253 0.000 1.721 195 C CB 1.039 28.968 27.740 0.316 0.000 2.275 195 C HN 1.009 nan 8.230 nan 0.000 0.491 196 A N 1.137 124.085 122.820 0.213 0.000 2.393 196 A HA 0.855 5.174 4.320 -0.002 0.000 0.306 196 A C -1.338 176.373 177.584 0.211 0.000 1.050 196 A CA -0.330 51.763 52.037 0.093 0.000 0.724 196 A CB 1.086 20.106 19.000 0.033 0.000 1.248 196 A HN 0.792 nan 8.150 nan 0.000 0.424 197 V N 2.233 122.171 119.914 0.041 0.000 2.482 197 V HA 0.419 4.538 4.120 -0.002 0.000 0.295 197 V C -1.340 174.757 176.094 0.005 0.000 1.026 197 V CA -0.258 62.128 62.300 0.144 0.000 0.856 197 V CB 1.002 32.866 31.823 0.068 0.000 1.001 197 V HN 0.713 nan 8.190 nan 0.000 0.424 198 F N 2.986 123.025 119.950 0.149 0.000 2.371 198 F HA 0.751 5.277 4.527 -0.002 0.000 0.363 198 F C 0.908 176.776 175.800 0.113 0.000 1.122 198 F CA -0.021 58.051 58.000 0.120 0.000 1.129 198 F CB 1.554 40.618 39.000 0.106 0.000 1.173 198 F HN 0.785 nan 8.300 nan 0.000 0.489 199 G N 3.904 112.845 108.800 0.233 0.000 3.367 199 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.686 199 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.686 199 G C -0.948 174.028 174.900 0.125 0.000 1.146 199 G CA -1.124 44.079 45.100 0.172 0.000 0.913 199 G HN 0.668 nan 8.290 nan 0.000 0.554 200 L N 2.709 123.993 121.223 0.101 0.000 3.168 200 L HA 0.454 4.793 4.340 -0.002 0.000 0.277 200 L C 1.513 178.419 176.870 0.060 0.000 1.308 200 L CA 0.079 54.970 54.840 0.084 0.000 0.976 200 L CB 0.272 42.393 42.059 0.104 0.000 1.383 200 L HN 0.779 nan 8.230 nan 0.000 0.572 201 G N -0.581 108.252 108.800 0.056 0.000 2.509 201 G HA2 0.349 4.309 3.960 -0.002 0.000 0.269 201 G HA3 0.349 4.309 3.960 -0.002 0.000 0.269 201 G C 1.052 175.979 174.900 0.046 0.000 1.416 201 G CA 0.270 45.394 45.100 0.039 0.000 1.052 201 G HN 0.237 nan 8.290 nan 0.000 0.542 202 G N -1.171 107.652 108.800 0.038 0.000 2.476 202 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.218 202 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.218 202 G C 1.640 176.582 174.900 0.070 0.000 1.164 202 G CA 1.656 46.791 45.100 0.058 0.000 0.768 202 G HN 0.419 nan 8.290 nan 0.000 0.560 203 V N 1.452 121.400 119.914 0.058 0.000 2.323 203 V HA -0.001 4.118 4.120 -0.002 0.000 0.244 203 V C 3.168 179.279 176.094 0.028 0.000 1.041 203 V CA 1.854 64.185 62.300 0.052 0.000 1.025 203 V CB -1.209 30.653 31.823 0.064 0.000 0.656 203 V HN 0.433 nan 8.190 nan 0.000 0.451 204 G N 0.312 109.138 108.800 0.043 0.000 2.491 204 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.218 204 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.218 204 G C 1.591 176.495 174.900 0.007 0.000 1.180 204 G CA 1.210 46.330 45.100 0.034 0.000 0.774 204 G HN 0.462 nan 8.290 nan 0.000 0.562 205 L N 0.842 122.087 121.223 0.037 0.000 2.131 205 L HA -0.087 4.253 4.340 -0.002 0.000 0.210 205 L C 3.079 179.972 176.870 0.039 0.000 1.092 205 L CA 1.235 56.104 54.840 0.049 0.000 0.759 205 L CB -0.325 41.783 42.059 0.081 0.000 0.903 205 L HN 0.184 nan 8.230 nan 0.000 0.435 206 S N -0.110 115.605 115.700 0.024 0.000 2.453 206 S HA -0.042 4.427 4.470 -0.002 0.000 0.231 206 S C 2.139 176.657 174.600 -0.137 0.000 1.005 206 S CA 0.883 59.063 58.200 -0.033 0.000 0.949 206 S CB -0.083 63.040 63.200 -0.128 0.000 0.774 206 S HN 0.487 nan 8.310 nan 0.000 0.510 207 A N 1.231 123.946 122.820 -0.175 0.000 1.929 207 A HA 0.048 4.367 4.320 -0.002 0.000 0.216 207 A C 2.261 179.659 177.584 -0.310 0.000 1.176 207 A CA 0.990 52.813 52.037 -0.355 0.000 0.628 207 A CB -0.699 18.039 19.000 -0.438 0.000 0.816 207 A HN 0.335 nan 8.150 nan 0.000 0.444 208 V N 0.239 120.062 119.914 -0.151 0.000 2.261 208 V HA -0.350 3.769 4.120 -0.002 0.000 0.246 208 V C 2.647 178.715 176.094 -0.044 0.000 1.047 208 V CA 2.349 64.603 62.300 -0.077 0.000 1.015 208 V CB -0.846 30.975 31.823 -0.003 0.000 0.642 208 V HN 0.572 nan 8.190 nan 0.000 0.446 209 M N 0.369 119.981 119.600 0.019 0.000 2.106 209 M HA -0.146 4.333 4.480 -0.002 0.000 0.259 209 M C 2.271 178.617 176.300 0.076 0.000 1.068 209 M CA 2.231 57.601 55.300 0.117 0.000 1.100 209 M CB -0.962 31.788 32.600 0.251 0.000 1.351 209 M HN 0.522 nan 8.290 nan 0.000 0.404 210 G N -0.546 108.189 108.800 -0.108 0.000 2.402 210 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 210 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 210 G C 1.485 176.188 174.900 -0.328 0.000 1.162 210 G CA 0.924 45.748 45.100 -0.462 0.000 0.777 210 G HN 0.484 nan 8.290 nan 0.000 0.539 211 C N 0.181 119.334 119.300 -0.244 0.000 2.440 211 C HA 0.092 4.551 4.460 -0.002 0.000 0.278 211 C C 2.753 177.695 174.990 -0.080 0.000 1.295 211 C CA 0.752 59.677 59.018 -0.156 0.000 1.738 211 C CB -0.341 27.342 27.740 -0.095 0.000 1.987 211 C HN 0.318 nan 8.230 nan 0.000 0.492 212 K N 1.577 121.952 120.400 -0.041 0.000 2.026 212 K HA -0.085 4.235 4.320 -0.002 0.000 0.208 212 K C 2.225 178.838 176.600 0.021 0.000 1.048 212 K CA 1.969 58.262 56.287 0.010 0.000 0.929 212 K CB -0.679 31.849 32.500 0.046 0.000 0.713 212 K HN 0.421 nan 8.250 nan 0.000 0.439 213 A N 0.895 123.736 122.820 0.034 0.000 1.933 213 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 213 A C 2.256 179.844 177.584 0.006 0.000 1.175 213 A CA 2.080 54.157 52.037 0.067 0.000 0.628 213 A CB -0.569 18.529 19.000 0.164 0.000 0.814 213 A HN 0.389 nan 8.150 nan 0.000 0.444 214 A N -1.855 120.925 122.820 -0.068 0.000 2.172 214 A HA 0.358 4.678 4.320 -0.002 0.000 0.216 214 A C 1.825 179.385 177.584 -0.040 0.000 1.154 214 A CA 1.438 53.426 52.037 -0.082 0.000 0.701 214 A CB -0.892 18.014 19.000 -0.156 0.000 0.789 214 A HN 1.971 nan 8.150 nan 0.000 0.465 215 G N -2.195 106.595 108.800 -0.016 0.000 2.130 215 G HA2 0.170 4.129 3.960 -0.002 0.000 0.216 215 G HA3 0.170 4.129 3.960 -0.002 0.000 0.216 215 G C 0.288 175.194 174.900 0.010 0.000 0.999 215 G CA 0.139 45.242 45.100 0.004 0.000 0.686 215 G HN 1.557 nan 8.290 nan 0.000 0.515 216 A N -0.022 122.800 122.820 0.004 0.000 2.520 216 A HA 0.724 5.043 4.320 -0.002 0.000 0.245 216 A C 1.676 179.281 177.584 0.035 0.000 1.072 216 A CA 1.128 53.182 52.037 0.029 0.000 0.761 216 A CB 0.494 19.514 19.000 0.033 0.000 1.004 216 A HN 1.824 nan 8.150 nan 0.000 0.499 217 A N 2.718 125.564 122.820 0.044 0.000 1.968 217 A HA 0.151 4.470 4.320 -0.002 0.000 0.217 217 A C 1.345 178.948 177.584 0.033 0.000 1.169 217 A CA 1.421 53.479 52.037 0.035 0.000 0.638 217 A CB -0.019 19.001 19.000 0.034 0.000 0.812 217 A HN 0.826 nan 8.150 nan 0.000 0.446 218 R N -0.889 119.636 120.500 0.041 0.000 2.621 218 R HA 0.663 5.002 4.340 -0.002 0.000 0.284 218 R C -2.059 174.266 176.300 0.042 0.000 0.998 218 R CA -0.529 55.591 56.100 0.033 0.000 0.895 218 R CB 1.214 31.531 30.300 0.028 0.000 1.195 218 R HN 0.216 nan 8.270 nan 0.000 0.450 219 I N 6.303 126.888 120.570 0.025 0.000 2.476 219 I HA 0.320 4.489 4.170 -0.002 0.000 0.281 219 I C -0.528 175.586 176.117 -0.005 0.000 1.040 219 I CA -0.565 60.751 61.300 0.025 0.000 1.094 219 I CB 1.884 39.896 38.000 0.019 0.000 1.219 219 I HN 0.479 nan 8.210 nan 0.000 0.450 220 I N 5.650 126.210 120.570 -0.017 0.000 2.297 220 I HA 0.435 4.604 4.170 -0.002 0.000 0.291 220 I C 0.701 176.756 176.117 -0.103 0.000 1.033 220 I CA -0.288 60.969 61.300 -0.071 0.000 1.253 220 I CB 1.245 39.193 38.000 -0.088 0.000 1.396 220 I HN 0.581 nan 8.210 nan 0.000 0.476 221 A N 7.059 129.819 122.820 -0.100 0.000 2.328 221 A HA 0.658 4.977 4.320 -0.002 0.000 0.284 221 A C -0.295 177.233 177.584 -0.094 0.000 1.160 221 A CA -0.344 51.653 52.037 -0.067 0.000 0.818 221 A CB 0.583 19.587 19.000 0.008 0.000 1.087 221 A HN 0.498 nan 8.150 nan 0.000 0.504 222 V N 3.556 123.411 119.914 -0.098 0.000 2.487 222 V HA 0.604 4.723 4.120 -0.002 0.000 0.298 222 V C -0.617 175.553 176.094 0.126 0.000 1.028 222 V CA -0.530 61.722 62.300 -0.079 0.000 0.860 222 V CB 1.581 33.125 31.823 -0.465 0.000 0.991 222 V HN 0.982 nan 8.190 nan 0.000 0.427 223 D N 2.378 122.940 120.400 0.270 0.000 2.769 223 D HA 0.310 4.949 4.640 -0.002 0.000 0.219 223 D C 0.511 176.931 176.300 0.201 0.000 1.245 223 D CA -0.461 53.670 54.000 0.218 0.000 0.801 223 D CB 2.405 43.299 40.800 0.158 0.000 1.598 223 D HN 0.492 nan 8.370 nan 0.000 0.485 224 I N -0.171 120.471 120.570 0.119 0.000 3.059 224 I HA 0.165 4.334 4.170 -0.002 0.000 0.270 224 I C 0.663 176.778 176.117 -0.003 0.000 1.238 224 I CA 0.166 61.521 61.300 0.091 0.000 1.478 224 I CB -0.040 38.010 38.000 0.083 0.000 1.097 224 I HN -0.013 nan 8.210 nan 0.000 0.455 225 N N 2.645 121.294 118.700 -0.084 0.000 2.558 225 N HA 0.138 4.878 4.740 -0.002 0.000 0.233 225 N C 0.536 175.770 175.510 -0.461 0.000 1.038 225 N CA -0.085 52.860 53.050 -0.175 0.000 0.934 225 N CB 0.920 39.339 38.487 -0.114 0.000 1.175 225 N HN 0.227 nan 8.380 nan 0.000 0.512 226 K N 1.445 121.548 120.400 -0.495 0.000 2.160 226 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 226 K C 0.518 176.694 176.600 -0.707 0.000 1.047 226 K CA 1.195 56.968 56.287 -0.857 0.000 0.930 226 K CB 0.240 32.594 32.500 -0.242 0.000 0.720 226 K HN 0.515 nan 8.250 nan 0.000 0.450 227 D N 0.975 121.165 120.400 -0.351 0.000 2.265 227 D HA -0.144 4.495 4.640 -0.002 0.000 0.208 227 D C 1.455 177.654 176.300 -0.168 0.000 0.977 227 D CA 0.992 54.880 54.000 -0.186 0.000 0.871 227 D CB 0.083 40.822 40.800 -0.101 0.000 0.925 227 D HN 0.131 nan 8.370 nan 0.000 0.485 228 K N 0.177 120.414 120.400 -0.271 0.000 2.366 228 K HA -0.006 4.313 4.320 -0.002 0.000 0.198 228 K C 1.781 178.403 176.600 0.035 0.000 1.044 228 K CA 0.046 56.267 56.287 -0.111 0.000 0.973 228 K CB -0.339 32.110 32.500 -0.086 0.000 0.767 228 K HN 0.185 nan 8.250 nan 0.000 0.475 229 F N 1.638 121.606 119.950 0.030 0.000 2.202 229 F HA -0.108 4.418 4.527 -0.001 0.000 0.301 229 F C 2.418 178.235 175.800 0.027 0.000 1.082 229 F CA 0.440 58.456 58.000 0.027 0.000 1.313 229 F CB -1.382 37.633 39.000 0.025 0.000 1.024 229 F HN -0.005 nan 8.300 nan 0.000 0.495 230 A N 0.280 123.214 122.820 0.191 0.000 1.865 230 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 230 A C 2.436 180.083 177.584 0.104 0.000 1.191 230 A CA 1.676 53.785 52.037 0.121 0.000 0.623 230 A CB -0.497 18.549 19.000 0.078 0.000 0.826 230 A HN 0.120 nan 8.150 nan 0.000 0.444 231 K N -0.359 120.099 120.400 0.097 0.000 2.025 231 K HA 0.020 4.339 4.320 -0.002 0.000 0.207 231 K C 2.365 179.026 176.600 0.101 0.000 1.049 231 K CA 1.257 57.597 56.287 0.089 0.000 0.933 231 K CB -1.010 31.538 32.500 0.079 0.000 0.714 231 K HN 0.432 nan 8.250 nan 0.000 0.438 232 A N 2.275 125.169 122.820 0.125 0.000 1.884 232 A HA -0.269 4.050 4.320 -0.002 0.000 0.219 232 A C 2.155 179.793 177.584 0.089 0.000 1.197 232 A CA 2.248 54.357 52.037 0.119 0.000 0.637 232 A CB -0.500 18.603 19.000 0.172 0.000 0.827 232 A HN 0.327 nan 8.150 nan 0.000 0.450 233 K N -0.923 119.532 120.400 0.091 0.000 2.057 233 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 233 K C 2.190 178.826 176.600 0.060 0.000 1.049 233 K CA 1.425 57.749 56.287 0.060 0.000 0.931 233 K CB -0.205 32.328 32.500 0.055 0.000 0.714 233 K HN 0.740 nan 8.250 nan 0.000 0.440 234 E N 1.291 121.532 120.200 0.069 0.000 2.118 234 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 234 E C 1.775 178.419 176.600 0.073 0.000 0.992 234 E CA 1.021 57.461 56.400 0.066 0.000 0.804 234 E CB 0.011 29.752 29.700 0.068 0.000 0.741 234 E HN 0.256 nan 8.360 nan 0.000 0.458 235 L N -1.334 119.938 121.223 0.082 0.000 2.492 235 L HA 0.158 4.497 4.340 -0.002 0.000 0.223 235 L C 1.664 178.582 176.870 0.081 0.000 1.132 235 L CA 0.686 55.582 54.840 0.094 0.000 0.850 235 L CB 0.312 42.435 42.059 0.106 0.000 0.966 235 L HN 0.467 nan 8.230 nan 0.000 0.454 236 G N -0.939 107.899 108.800 0.062 0.000 2.613 236 G HA2 -0.079 3.881 3.960 -0.002 0.000 0.199 236 G HA3 -0.079 3.881 3.960 -0.002 0.000 0.199 236 G C 0.326 175.246 174.900 0.033 0.000 0.991 236 G CA -0.215 44.914 45.100 0.049 0.000 0.756 236 G HN 0.304 nan 8.290 nan 0.000 0.515 237 A N 1.093 123.932 122.820 0.032 0.000 2.511 237 A HA 0.554 4.873 4.320 -0.002 0.000 0.242 237 A C 1.681 179.268 177.584 0.004 0.000 1.069 237 A CA 1.596 53.641 52.037 0.014 0.000 0.763 237 A CB 0.279 19.288 19.000 0.015 0.000 1.001 237 A HN 1.280 nan 8.150 nan 0.000 0.498 238 T N -0.649 113.901 114.554 -0.006 0.000 3.054 238 T HA 0.199 4.548 4.350 -0.002 0.000 0.259 238 T C 0.365 175.047 174.700 -0.031 0.000 1.092 238 T CA 0.916 63.010 62.100 -0.009 0.000 1.121 238 T CB -0.330 68.537 68.868 -0.002 0.000 0.912 238 T HN 0.876 nan 8.240 nan 0.000 0.489 239 E N -0.822 119.343 120.200 -0.058 0.000 2.401 239 E HA 0.500 4.849 4.350 -0.002 0.000 0.280 239 E C -1.909 174.585 176.600 -0.177 0.000 1.039 239 E CA -1.171 55.167 56.400 -0.103 0.000 0.814 239 E CB 0.997 30.649 29.700 -0.081 0.000 1.275 239 E HN 0.125 nan 8.360 nan 0.000 0.448 240 C N 1.645 120.757 119.300 -0.314 0.000 2.441 240 C HA 0.659 5.118 4.460 -0.002 0.000 0.318 240 C C -0.615 174.024 174.990 -0.585 0.000 1.222 240 C CA -0.653 58.005 59.018 -0.600 0.000 1.474 240 C CB 0.317 27.330 27.740 -1.210 0.000 2.125 240 C HN 0.534 nan 8.230 nan 0.000 0.479 241 I N 3.469 123.816 120.570 -0.372 0.000 2.530 241 I HA 0.465 4.634 4.170 -0.002 0.000 0.297 241 I C -0.331 175.842 176.117 0.093 0.000 1.011 241 I CA -0.352 60.888 61.300 -0.100 0.000 1.107 241 I CB 1.787 39.748 38.000 -0.066 0.000 1.285 241 I HN 0.666 nan 8.210 nan 0.000 0.436 242 N N 6.981 125.842 118.700 0.270 0.000 2.524 242 N HA 0.399 5.138 4.740 -0.002 0.000 0.261 242 N C -2.284 173.427 175.510 0.336 0.000 0.998 242 N CA -2.058 51.202 53.050 0.350 0.000 0.915 242 N CB 2.459 41.171 38.487 0.375 0.000 1.187 242 N HN 0.108 nan 8.380 nan 0.000 0.507 243 P HA -0.148 nan 4.420 nan 0.000 0.218 243 P C 0.781 178.242 177.300 0.270 0.000 1.146 243 P CA 1.373 64.620 63.100 0.246 0.000 0.820 243 P CB 0.406 32.213 31.700 0.178 0.000 0.778 244 Q N -1.123 118.802 119.800 0.209 0.000 2.297 244 Q HA -0.116 4.223 4.340 -0.002 0.000 0.204 244 Q C 1.042 177.106 176.000 0.106 0.000 0.962 244 Q CA 0.859 56.747 55.803 0.142 0.000 0.879 244 Q CB -0.286 28.513 28.738 0.102 0.000 0.947 244 Q HN 0.344 nan 8.270 nan 0.000 0.462 245 D N -0.679 119.774 120.400 0.089 0.000 2.363 245 D HA -0.041 4.598 4.640 -0.002 0.000 0.220 245 D C -0.351 175.790 176.300 -0.264 0.000 0.994 245 D CA 0.730 54.658 54.000 -0.120 0.000 0.890 245 D CB 0.125 40.768 40.800 -0.262 0.000 0.906 245 D HN 0.169 nan 8.370 nan 0.000 0.530 246 Y N 0.128 120.449 120.300 0.035 0.000 2.457 246 Y HA 0.305 4.854 4.550 -0.001 0.000 0.333 246 Y C 1.583 177.498 175.900 0.025 0.000 1.119 246 Y CA -0.718 57.399 58.100 0.027 0.000 1.143 246 Y CB 1.508 39.985 38.460 0.028 0.000 1.230 246 Y HN -0.415 nan 8.280 nan 0.000 0.469 247 K N 0.713 121.217 120.400 0.173 0.000 2.379 247 K HA 0.054 4.373 4.320 -0.002 0.000 0.194 247 K C 0.118 176.782 176.600 0.106 0.000 1.031 247 K CA 0.241 56.591 56.287 0.104 0.000 1.037 247 K CB 0.440 32.980 32.500 0.067 0.000 0.824 247 K HN 0.430 nan 8.250 nan 0.000 0.516 248 K N 1.646 122.134 120.400 0.146 0.000 2.156 248 K HA 0.257 4.576 4.320 -0.002 0.000 0.254 248 K C -2.747 173.884 176.600 0.052 0.000 0.950 248 K CA -2.330 54.008 56.287 0.084 0.000 0.849 248 K CB 1.342 33.888 32.500 0.077 0.000 1.100 248 K HN -0.322 nan 8.250 nan 0.000 0.434 249 P HA -0.034 nan 4.420 nan 0.000 0.266 249 P C 0.354 177.633 177.300 -0.034 0.000 1.195 249 P CA -0.133 62.969 63.100 0.004 0.000 0.768 249 P CB 0.446 32.143 31.700 -0.005 0.000 0.838 250 I N 3.051 123.610 120.570 -0.019 0.000 2.194 250 I HA -0.297 3.872 4.170 -0.002 0.000 0.246 250 I C 2.123 178.227 176.117 -0.023 0.000 1.093 250 I CA 1.736 63.008 61.300 -0.045 0.000 1.355 250 I CB -0.642 37.408 38.000 0.083 0.000 1.046 250 I HN 0.433 nan 8.210 nan 0.000 0.413 251 Q N -0.074 119.738 119.800 0.019 0.000 2.226 251 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 251 Q C 1.591 177.570 176.000 -0.034 0.000 0.975 251 Q CA 1.477 57.288 55.803 0.013 0.000 0.866 251 Q CB -0.725 28.000 28.738 -0.021 0.000 0.915 251 Q HN 0.529 nan 8.270 nan 0.000 0.440 252 E N 0.976 121.145 120.200 -0.051 0.000 2.051 252 E HA -0.032 4.317 4.350 -0.002 0.000 0.189 252 E C 2.456 179.011 176.600 -0.075 0.000 0.979 252 E CA 1.031 57.397 56.400 -0.056 0.000 0.803 252 E CB -0.346 29.329 29.700 -0.042 0.000 0.761 252 E HN 0.225 nan 8.360 nan 0.000 0.451 253 V N 1.859 121.697 119.914 -0.127 0.000 2.324 253 V HA -0.260 3.859 4.120 -0.002 0.000 0.250 253 V C 2.558 178.559 176.094 -0.156 0.000 1.060 253 V CA 1.512 63.687 62.300 -0.208 0.000 1.042 253 V CB -0.569 30.942 31.823 -0.521 0.000 0.650 253 V HN 0.170 nan 8.190 nan 0.000 0.450 254 L N -0.794 120.355 121.223 -0.124 0.000 2.027 254 L HA -0.166 4.173 4.340 -0.002 0.000 0.206 254 L C 2.594 179.436 176.870 -0.046 0.000 1.074 254 L CA 1.671 56.465 54.840 -0.078 0.000 0.745 254 L CB -0.474 41.565 42.059 -0.033 0.000 0.898 254 L HN 0.249 nan 8.230 nan 0.000 0.433 255 K N -0.045 120.329 120.400 -0.044 0.000 2.097 255 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 255 K C 1.879 178.460 176.600 -0.032 0.000 1.049 255 K CA 1.399 57.661 56.287 -0.040 0.000 0.933 255 K CB -0.073 32.392 32.500 -0.059 0.000 0.717 255 K HN 0.354 nan 8.250 nan 0.000 0.442 256 E N 0.144 120.324 120.200 -0.034 0.000 2.347 256 E HA -0.086 4.263 4.350 -0.002 0.000 0.196 256 E C 1.792 178.385 176.600 -0.013 0.000 1.008 256 E CA 0.569 56.957 56.400 -0.021 0.000 0.852 256 E CB 0.081 29.771 29.700 -0.017 0.000 0.783 256 E HN 0.282 nan 8.360 nan 0.000 0.505 257 M N 0.130 119.718 119.600 -0.020 0.000 2.435 257 M HA -0.042 4.437 4.480 -0.002 0.000 0.265 257 M C 1.227 177.523 176.300 -0.006 0.000 1.104 257 M CA 1.112 56.403 55.300 -0.014 0.000 1.140 257 M CB 0.537 33.119 32.600 -0.030 0.000 1.372 257 M HN 0.019 nan 8.290 nan 0.000 0.456 258 T N -3.378 111.175 114.554 -0.003 0.000 3.266 258 T HA 0.192 4.542 4.350 -0.002 0.000 0.278 258 T C -0.335 174.380 174.700 0.026 0.000 1.010 258 T CA -0.519 61.587 62.100 0.011 0.000 0.909 258 T CB -0.105 68.772 68.868 0.014 0.000 1.122 258 T HN 0.277 nan 8.240 nan 0.000 0.536 259 D N 1.496 121.908 120.400 0.020 0.000 2.737 259 D HA -0.150 4.489 4.640 -0.002 0.000 0.238 259 D C 1.271 177.608 176.300 0.061 0.000 1.157 259 D CA 1.672 55.691 54.000 0.032 0.000 0.694 259 D CB -1.613 39.207 40.800 0.033 0.000 1.021 259 D HN 1.016 nan 8.370 nan 0.000 0.420 260 G N -1.244 107.568 108.800 0.019 0.000 2.179 260 G HA2 0.221 4.180 3.960 -0.002 0.000 0.220 260 G HA3 0.221 4.180 3.960 -0.002 0.000 0.220 260 G C 0.628 175.496 174.900 -0.054 0.000 0.990 260 G CA 0.556 45.636 45.100 -0.033 0.000 0.646 260 G HN 1.643 nan 8.290 nan 0.000 0.517 261 G N -2.127 106.689 108.800 0.026 0.000 2.406 261 G HA2 0.501 4.460 3.960 -0.002 0.000 0.680 261 G HA3 0.501 4.460 3.960 -0.002 0.000 0.680 261 G C 0.058 174.993 174.900 0.057 0.000 1.338 261 G CA 0.312 45.425 45.100 0.021 0.000 0.941 261 G HN 1.935 nan 8.290 nan 0.000 0.633 262 V N -1.180 118.752 119.914 0.030 0.000 3.133 262 V HA 0.585 4.704 4.120 -0.002 0.000 0.305 262 V C 1.013 177.085 176.094 -0.035 0.000 1.084 262 V CA 0.799 63.113 62.300 0.023 0.000 1.089 262 V CB 1.523 33.377 31.823 0.051 0.000 1.073 262 V HN 0.717 nan 8.190 nan 0.000 0.477 263 D N 0.960 121.311 120.400 -0.082 0.000 2.162 263 D HA 0.114 4.753 4.640 -0.002 0.000 0.205 263 D C -0.010 175.904 176.300 -0.644 0.000 0.964 263 D CA 1.751 55.539 54.000 -0.354 0.000 0.847 263 D CB 0.119 40.723 40.800 -0.327 0.000 0.988 263 D HN 0.583 nan 8.370 nan 0.000 0.480 264 F N 0.310 120.232 119.950 -0.045 0.000 2.539 264 F HA 0.275 4.801 4.527 -0.001 0.000 0.318 264 F C -0.043 175.657 175.800 -0.166 0.000 1.135 264 F CA -0.979 56.925 58.000 -0.161 0.000 0.915 264 F CB 2.046 40.953 39.000 -0.155 0.000 1.176 264 F HN -0.326 nan 8.300 nan 0.000 0.440 265 S N 1.710 117.335 115.700 -0.124 0.000 2.542 265 S HA 0.872 5.341 4.470 -0.002 0.000 0.293 265 S C -1.344 173.131 174.600 -0.208 0.000 1.089 265 S CA -0.774 57.438 58.200 0.021 0.000 0.961 265 S CB 1.791 65.081 63.200 0.150 0.000 1.062 265 S HN 0.326 nan 8.310 nan 0.000 0.483 266 F N 0.506 120.611 119.950 0.258 0.000 2.547 266 F HA 0.490 5.017 4.527 -0.001 0.000 0.316 266 F C 0.196 176.159 175.800 0.271 0.000 1.121 266 F CA -0.688 57.439 58.000 0.212 0.000 0.911 266 F CB 1.836 40.925 39.000 0.148 0.000 1.179 266 F HN 0.596 nan 8.300 nan 0.000 0.443 267 E N 3.061 123.466 120.200 0.342 0.000 2.055 267 E HA 0.381 4.730 4.350 -0.002 0.000 0.274 267 E C -1.010 175.731 176.600 0.234 0.000 0.949 267 E CA -0.189 56.356 56.400 0.241 0.000 0.775 267 E CB 1.487 31.241 29.700 0.091 0.000 1.097 267 E HN 0.509 nan 8.360 nan 0.000 0.404 268 V N 6.865 126.925 119.914 0.243 0.000 2.737 268 V HA 0.269 4.388 4.120 -0.002 0.000 0.320 268 V C 0.785 176.973 176.094 0.157 0.000 1.174 268 V CA -0.033 62.375 62.300 0.180 0.000 1.355 268 V CB -0.527 31.387 31.823 0.151 0.000 1.558 268 V HN 0.633 nan 8.190 nan 0.000 0.618 269 I N 0.406 121.065 120.570 0.149 0.000 3.814 269 I HA 0.528 4.698 4.170 -0.002 0.000 0.264 269 I C 1.584 177.781 176.117 0.134 0.000 1.145 269 I CA 0.646 62.028 61.300 0.137 0.000 1.375 269 I CB 0.711 38.792 38.000 0.134 0.000 1.638 269 I HN 0.459 nan 8.210 nan 0.000 0.432 270 G N 2.658 111.517 108.800 0.100 0.000 2.181 270 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.152 270 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.152 270 G C -0.185 174.732 174.900 0.028 0.000 1.026 270 G CA -0.645 44.493 45.100 0.064 0.000 0.699 270 G HN 0.228 nan 8.290 nan 0.000 0.497 271 R N -0.431 120.088 120.500 0.032 0.000 2.740 271 R HA 0.658 4.997 4.340 -0.002 0.000 0.282 271 R C 1.228 177.531 176.300 0.006 0.000 0.969 271 R CA -0.993 55.116 56.100 0.016 0.000 0.918 271 R CB 1.471 31.787 30.300 0.026 0.000 1.175 271 R HN 0.065 nan 8.270 nan 0.000 0.464 272 L N 1.390 122.615 121.223 0.003 0.000 2.056 272 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 272 L C 2.059 178.923 176.870 -0.009 0.000 1.078 272 L CA 1.572 56.418 54.840 0.009 0.000 0.749 272 L CB -0.497 41.569 42.059 0.010 0.000 0.901 272 L HN 0.784 nan 8.230 nan 0.000 0.433 273 D N -0.327 120.064 120.400 -0.016 0.000 2.144 273 D HA -0.207 4.432 4.640 -0.002 0.000 0.199 273 D C 1.797 178.050 176.300 -0.077 0.000 0.984 273 D CA 2.111 56.091 54.000 -0.033 0.000 0.834 273 D CB -0.513 40.279 40.800 -0.013 0.000 0.955 273 D HN 0.404 nan 8.370 nan 0.000 0.465 274 T N -1.373 113.132 114.554 -0.082 0.000 2.942 274 T HA 0.019 4.369 4.350 -0.002 0.000 0.265 274 T C 2.299 176.826 174.700 -0.288 0.000 1.062 274 T CA 0.493 62.479 62.100 -0.191 0.000 1.139 274 T CB -0.337 68.477 68.868 -0.090 0.000 0.883 274 T HN 0.065 nan 8.240 nan 0.000 0.468 275 M N -0.006 119.520 119.600 -0.124 0.000 2.254 275 M HA 0.125 4.604 4.480 -0.002 0.000 0.265 275 M C 2.486 178.721 176.300 -0.109 0.000 1.066 275 M CA 1.145 56.414 55.300 -0.052 0.000 1.123 275 M CB -0.370 32.286 32.600 0.093 0.000 1.388 275 M HN 0.142 nan 8.290 nan 0.000 0.425 276 M N -0.064 119.462 119.600 -0.122 0.000 2.132 276 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 276 M C 2.442 178.600 176.300 -0.238 0.000 1.065 276 M CA 1.651 56.850 55.300 -0.169 0.000 1.122 276 M CB -0.925 31.611 32.600 -0.107 0.000 1.365 276 M HN 0.322 nan 8.290 nan 0.000 0.411 277 A N -0.273 122.386 122.820 -0.268 0.000 1.902 277 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 277 A C 2.312 179.662 177.584 -0.389 0.000 1.181 277 A CA 2.221 54.078 52.037 -0.300 0.000 0.623 277 A CB -0.756 18.046 19.000 -0.330 0.000 0.818 277 A HN 0.555 nan 8.150 nan 0.000 0.443 278 S N -0.354 114.994 115.700 -0.588 0.000 2.383 278 S HA -0.104 4.365 4.470 -0.002 0.000 0.227 278 S C 1.811 176.275 174.600 -0.226 0.000 1.026 278 S CA 1.270 59.236 58.200 -0.390 0.000 0.981 278 S CB -0.435 62.573 63.200 -0.319 0.000 0.818 278 S HN 0.454 nan 8.310 nan 0.000 0.472 279 L N 1.982 122.998 121.223 -0.344 0.000 2.027 279 L HA 0.107 4.446 4.340 -0.002 0.000 0.206 279 L C 1.945 178.614 176.870 -0.335 0.000 1.074 279 L CA 1.570 56.116 54.840 -0.490 0.000 0.745 279 L CB -0.675 40.841 42.059 -0.906 0.000 0.898 279 L HN 0.260 nan 8.230 nan 0.000 0.433 280 L N -0.569 120.490 121.223 -0.273 0.000 2.201 280 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 280 L C 2.580 179.374 176.870 -0.126 0.000 1.105 280 L CA 1.068 55.792 54.840 -0.192 0.000 0.775 280 L CB -0.758 41.204 42.059 -0.162 0.000 0.913 280 L HN 0.619 nan 8.230 nan 0.000 0.440 281 C N -2.054 117.201 119.300 -0.075 0.000 2.618 281 C HA 0.183 4.642 4.460 -0.002 0.000 0.264 281 C C 1.567 176.545 174.990 -0.021 0.000 1.334 281 C CA -1.552 57.460 59.018 -0.011 0.000 1.731 281 C CB -2.012 25.794 27.740 0.109 0.000 1.852 281 C HN 0.608 nan 8.230 nan 0.000 0.566 282 C N 1.511 120.776 119.300 -0.059 0.000 2.369 282 C HA 0.426 4.885 4.460 -0.002 0.000 0.358 282 C C 0.708 175.661 174.990 -0.061 0.000 1.274 282 C CA -0.811 58.172 59.018 -0.059 0.000 1.935 282 C CB -0.823 26.855 27.740 -0.102 0.000 2.431 282 C HN 0.682 nan 8.230 nan 0.000 0.545 283 H N 3.067 122.068 119.070 -0.115 0.000 3.223 283 H HA -0.086 4.469 4.556 -0.002 0.000 0.287 283 H C 1.550 176.810 175.328 -0.113 0.000 0.910 283 H CA 1.980 57.965 56.048 -0.106 0.000 1.406 283 H CB 0.664 30.363 29.762 -0.106 0.000 1.377 283 H HN 1.002 nan 8.280 nan 0.000 0.556 284 E N 3.573 123.625 120.200 -0.246 0.000 2.273 284 E HA -0.177 4.172 4.350 -0.002 0.000 0.198 284 E C 1.282 177.896 176.600 0.023 0.000 1.002 284 E CA 1.285 57.612 56.400 -0.122 0.000 0.828 284 E CB 0.066 29.657 29.700 -0.182 0.000 0.747 284 E HN 0.571 nan 8.360 nan 0.000 0.491 285 A N 0.527 123.503 122.820 0.259 0.000 2.085 285 A HA 0.152 4.471 4.320 -0.002 0.000 0.208 285 A C 1.973 179.583 177.584 0.043 0.000 1.191 285 A CA 0.468 52.599 52.037 0.157 0.000 0.799 285 A CB 0.232 19.341 19.000 0.181 0.000 0.877 285 A HN 0.611 nan 8.150 nan 0.000 0.473 286 C N -2.574 116.738 119.300 0.019 0.000 3.722 286 C HA 0.592 5.051 4.460 -0.002 0.000 0.279 286 C C 1.044 175.916 174.990 -0.197 0.000 1.819 286 C CA -0.488 58.452 59.018 -0.130 0.000 1.744 286 C CB -0.748 26.857 27.740 -0.226 0.000 3.247 286 C HN 0.496 nan 8.230 nan 0.000 0.549 287 G N 0.915 109.637 108.800 -0.130 0.000 2.448 287 G HA2 0.569 4.528 3.960 -0.002 0.000 0.285 287 G HA3 0.569 4.528 3.960 -0.002 0.000 0.285 287 G C -0.765 173.998 174.900 -0.229 0.000 1.176 287 G CA 0.086 45.053 45.100 -0.221 0.000 0.852 287 G HN 0.323 nan 8.290 nan 0.000 0.530 288 T N 0.222 114.594 114.554 -0.304 0.000 2.841 288 T HA 0.505 4.854 4.350 -0.002 0.000 0.285 288 T C -0.340 174.293 174.700 -0.112 0.000 0.991 288 T CA -0.312 61.697 62.100 -0.152 0.000 0.966 288 T CB 1.572 70.394 68.868 -0.077 0.000 0.962 288 T HN 0.478 nan 8.240 nan 0.000 0.438 289 S N 2.462 118.141 115.700 -0.035 0.000 2.449 289 S HA 0.624 5.093 4.470 -0.002 0.000 0.310 289 S C -0.513 174.149 174.600 0.103 0.000 1.096 289 S CA -0.568 57.619 58.200 -0.020 0.000 1.095 289 S CB 0.446 63.596 63.200 -0.083 0.000 1.007 289 S HN 0.484 nan 8.310 nan 0.000 0.474 290 V N 7.093 126.985 119.914 -0.036 0.000 2.357 290 V HA 0.435 4.554 4.120 -0.002 0.000 0.284 290 V C -0.043 176.141 176.094 0.150 0.000 1.018 290 V CA -0.637 61.690 62.300 0.046 0.000 0.841 290 V CB 1.131 32.951 31.823 -0.004 0.000 0.991 290 V HN 0.811 nan 8.190 nan 0.000 0.437 291 I N 4.979 125.635 120.570 0.143 0.000 2.416 291 I HA 0.198 4.367 4.170 -0.002 0.000 0.288 291 I C 0.777 176.962 176.117 0.113 0.000 1.051 291 I CA 0.164 61.541 61.300 0.129 0.000 1.375 291 I CB 1.435 39.464 38.000 0.049 0.000 1.407 291 I HN 0.406 nan 8.210 nan 0.000 0.516 292 V N 4.946 124.947 119.914 0.144 0.000 3.359 292 V HA 0.172 4.291 4.120 -0.002 0.000 0.245 292 V C 1.209 177.367 176.094 0.107 0.000 1.247 292 V CA 0.175 62.556 62.300 0.134 0.000 1.145 292 V CB 0.261 32.185 31.823 0.169 0.000 0.906 292 V HN 0.853 nan 8.190 nan 0.000 0.464 293 G N 0.875 109.741 108.800 0.111 0.000 2.441 293 G HA2 0.372 4.331 3.960 -0.002 0.000 0.243 293 G HA3 0.372 4.331 3.960 -0.002 0.000 0.243 293 G C -0.424 174.516 174.900 0.066 0.000 1.281 293 G CA 0.029 45.192 45.100 0.105 0.000 0.854 293 G HN 0.099 nan 8.290 nan 0.000 0.560 294 V N 5.455 125.415 119.914 0.077 0.000 2.408 294 V HA 0.220 4.339 4.120 -0.002 0.000 0.267 294 V C -1.384 174.651 176.094 -0.098 0.000 1.047 294 V CA -1.200 61.100 62.300 0.000 0.000 0.937 294 V CB 1.217 33.065 31.823 0.041 0.000 0.999 294 V HN 0.687 nan 8.190 nan 0.000 0.472 295 P HA 0.262 nan 4.420 nan 0.000 0.275 295 P C -2.569 174.647 177.300 -0.140 0.000 1.227 295 P CA -1.521 61.521 63.100 -0.095 0.000 0.781 295 P CB 0.389 32.053 31.700 -0.060 0.000 0.906 296 P HA 0.047 nan 4.420 nan 0.000 0.268 296 P C -0.072 177.183 177.300 -0.074 0.000 1.205 296 P CA -0.011 63.016 63.100 -0.122 0.000 0.771 296 P CB 0.288 31.940 31.700 -0.081 0.000 0.858 297 A N 3.172 125.956 122.820 -0.061 0.000 2.584 297 A HA 0.110 4.429 4.320 -0.002 0.000 0.239 297 A C 1.114 178.683 177.584 -0.026 0.000 1.043 297 A CA 0.815 52.831 52.037 -0.035 0.000 0.756 297 A CB -1.143 17.845 19.000 -0.019 0.000 0.963 297 A HN 0.600 nan 8.150 nan 0.000 0.511 298 S N 0.485 116.171 115.700 -0.023 0.000 3.698 298 S HA -0.163 4.306 4.470 -0.002 0.000 0.338 298 S C -0.028 174.562 174.600 -0.016 0.000 1.089 298 S CA 1.569 59.759 58.200 -0.017 0.000 0.991 298 S CB -1.760 61.433 63.200 -0.011 0.000 0.909 298 S HN 0.900 nan 8.310 nan 0.000 0.485 299 Q N 0.156 119.944 119.800 -0.020 0.000 2.342 299 Q HA 0.574 4.913 4.340 -0.002 0.000 0.267 299 Q C -0.153 175.840 176.000 -0.011 0.000 1.038 299 Q CA -0.572 55.222 55.803 -0.014 0.000 0.832 299 Q CB 1.465 30.193 28.738 -0.016 0.000 1.323 299 Q HN 0.481 nan 8.270 nan 0.000 0.448 300 N N 1.143 119.842 118.700 -0.003 0.000 2.328 300 N HA 0.589 5.329 4.740 -0.002 0.000 0.299 300 N C -1.310 174.213 175.510 0.021 0.000 1.179 300 N CA -0.669 52.384 53.050 0.005 0.000 0.793 300 N CB 1.718 40.207 38.487 0.003 0.000 1.366 300 N HN 0.208 nan 8.380 nan 0.000 0.493 301 L N 0.881 122.130 121.223 0.043 0.000 2.334 301 L HA 0.440 4.779 4.340 -0.002 0.000 0.276 301 L C -0.382 176.527 176.870 0.064 0.000 1.014 301 L CA -0.593 54.288 54.840 0.068 0.000 0.815 301 L CB 1.877 44.023 42.059 0.144 0.000 1.268 301 L HN 0.463 nan 8.230 nan 0.000 0.428 302 S N 3.925 119.650 115.700 0.042 0.000 2.420 302 S HA 0.569 5.038 4.470 -0.002 0.000 0.313 302 S C -0.391 174.224 174.600 0.026 0.000 1.079 302 S CA -0.498 57.720 58.200 0.031 0.000 1.104 302 S CB 0.508 63.715 63.200 0.012 0.000 0.969 302 S HN 0.454 nan 8.310 nan 0.000 0.471 303 I N 1.044 121.641 120.570 0.044 0.000 2.740 303 I HA 0.629 4.798 4.170 -0.002 0.000 0.303 303 I C -0.442 175.679 176.117 0.007 0.000 1.044 303 I CA -0.839 60.470 61.300 0.016 0.000 1.064 303 I CB 1.574 39.603 38.000 0.049 0.000 1.249 303 I HN 0.307 nan 8.210 nan 0.000 0.433 304 N N 5.269 123.955 118.700 -0.024 0.000 2.419 304 N HA 0.382 5.121 4.740 -0.002 0.000 0.264 304 N C -2.023 173.476 175.510 -0.018 0.000 1.031 304 N CA -1.976 51.062 53.050 -0.020 0.000 0.951 304 N CB 1.733 40.199 38.487 -0.035 0.000 1.101 304 N HN 0.458 nan 8.380 nan 0.000 0.488 305 P HA -0.051 nan 4.420 nan 0.000 0.226 305 P C 1.514 178.809 177.300 -0.008 0.000 1.146 305 P CA 0.774 63.880 63.100 0.010 0.000 0.773 305 P CB 0.253 31.962 31.700 0.016 0.000 0.772 306 M N -1.465 118.122 119.600 -0.022 0.000 2.296 306 M HA -0.059 4.420 4.480 -0.002 0.000 0.265 306 M C 1.811 178.083 176.300 -0.046 0.000 1.064 306 M CA 1.283 56.565 55.300 -0.030 0.000 1.109 306 M CB -1.224 31.357 32.600 -0.033 0.000 1.396 306 M HN 0.068 nan 8.290 nan 0.000 0.430 307 L N -0.775 120.409 121.223 -0.065 0.000 2.191 307 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 307 L C 2.068 178.886 176.870 -0.087 0.000 1.103 307 L CA 0.851 55.631 54.840 -0.101 0.000 0.769 307 L CB -0.465 41.501 42.059 -0.155 0.000 0.908 307 L HN 0.290 nan 8.230 nan 0.000 0.438 308 L N -1.706 119.489 121.223 -0.045 0.000 2.408 308 L HA -0.051 4.288 4.340 -0.002 0.000 0.215 308 L C 2.276 179.140 176.870 -0.010 0.000 1.081 308 L CA -0.063 54.767 54.840 -0.015 0.000 0.840 308 L CB -0.186 41.895 42.059 0.037 0.000 1.002 308 L HN 0.150 nan 8.230 nan 0.000 0.468 309 L N 0.708 121.924 121.223 -0.011 0.000 2.129 309 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 309 L C 2.557 179.419 176.870 -0.013 0.000 1.087 309 L CA 2.335 57.169 54.840 -0.009 0.000 0.757 309 L CB -0.625 41.428 42.059 -0.010 0.000 0.896 309 L HN 0.397 nan 8.230 nan 0.000 0.434 310 T N -4.063 110.478 114.554 -0.021 0.000 3.035 310 T HA 0.245 4.594 4.350 -0.002 0.000 0.268 310 T C 1.402 176.097 174.700 -0.009 0.000 1.109 310 T CA 0.602 62.691 62.100 -0.018 0.000 1.119 310 T CB -0.088 68.762 68.868 -0.029 0.000 0.900 310 T HN 0.545 nan 8.240 nan 0.000 0.503 311 G N 0.636 109.429 108.800 -0.012 0.000 2.370 311 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.174 311 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.174 311 G C 0.061 174.949 174.900 -0.021 0.000 1.002 311 G CA -0.800 44.293 45.100 -0.012 0.000 0.730 311 G HN 0.496 nan 8.290 nan 0.000 0.497 312 R N 0.722 121.205 120.500 -0.028 0.000 2.594 312 R HA 0.513 4.852 4.340 -0.002 0.000 0.272 312 R C -0.472 175.823 176.300 -0.008 0.000 1.074 312 R CA 0.520 56.594 56.100 -0.043 0.000 1.105 312 R CB 0.586 30.837 30.300 -0.082 0.000 1.008 312 R HN 0.115 nan 8.270 nan 0.000 0.472 313 T N 2.547 117.099 114.554 -0.005 0.000 2.786 313 T HA 0.188 4.537 4.350 -0.002 0.000 0.283 313 T C -1.358 173.426 174.700 0.139 0.000 0.992 313 T CA -0.482 61.651 62.100 0.055 0.000 0.954 313 T CB 0.744 69.629 68.868 0.029 0.000 0.934 313 T HN 0.410 nan 8.240 nan 0.000 0.440 314 W N 6.334 127.605 121.300 -0.049 0.000 2.411 314 W HA 0.561 5.220 4.660 -0.001 0.000 0.317 314 W C -0.380 176.115 176.519 -0.041 0.000 1.030 314 W CA -1.770 55.545 57.345 -0.051 0.000 1.239 314 W CB 0.570 30.001 29.460 -0.049 0.000 1.304 314 W HN 0.694 nan 8.180 nan 0.000 0.437 315 K N 4.045 124.515 120.400 0.117 0.000 2.399 315 K HA 0.997 5.317 4.320 -0.002 0.000 0.260 315 K C -0.395 176.162 176.600 -0.071 0.000 1.049 315 K CA -1.200 55.061 56.287 -0.043 0.000 0.890 315 K CB 1.893 34.395 32.500 0.004 0.000 1.430 315 K HN 0.452 nan 8.250 nan 0.000 0.459 316 G N -0.864 107.883 108.800 -0.090 0.000 2.684 316 G HA2 0.748 4.707 3.960 -0.002 0.000 0.290 316 G HA3 0.748 4.707 3.960 -0.002 0.000 0.290 316 G C -1.858 173.013 174.900 -0.049 0.000 1.425 316 G CA -0.572 44.489 45.100 -0.065 0.000 0.822 316 G HN 0.795 nan 8.290 nan 0.000 0.482 317 A N -0.795 122.016 122.820 -0.016 0.000 2.608 317 A HA 0.756 5.075 4.320 -0.002 0.000 0.292 317 A C -1.463 176.149 177.584 0.047 0.000 1.066 317 A CA -0.454 51.582 52.037 -0.002 0.000 0.676 317 A CB 1.404 20.417 19.000 0.022 0.000 1.277 317 A HN 1.481 nan 8.150 nan 0.000 0.413 318 V N 1.559 121.518 119.914 0.075 0.000 2.612 318 V HA 0.490 4.609 4.120 -0.002 0.000 0.301 318 V C 0.389 176.668 176.094 0.309 0.000 1.046 318 V CA 0.265 62.677 62.300 0.187 0.000 0.946 318 V CB 1.104 33.043 31.823 0.193 0.000 1.003 318 V HN 1.198 nan 8.190 nan 0.000 0.459 319 Y N 3.253 123.713 120.300 0.266 0.000 4.177 319 Y HA -0.268 4.281 4.550 -0.002 0.000 0.227 319 Y C 1.477 177.501 175.900 0.207 0.000 1.154 319 Y CA 1.411 59.639 58.100 0.212 0.000 1.887 319 Y CB -1.267 37.166 38.460 -0.045 0.000 1.594 319 Y HN 1.223 nan 8.280 nan 0.000 0.668 320 G N -0.552 108.434 108.800 0.310 0.000 2.258 320 G HA2 0.038 3.997 3.960 -0.002 0.000 0.274 320 G HA3 0.038 3.997 3.960 -0.002 0.000 0.274 320 G C 1.829 176.672 174.900 -0.094 0.000 1.021 320 G CA 1.315 46.494 45.100 0.132 0.000 0.798 320 G HN 2.060 nan 8.290 nan 0.000 0.507 321 G N -2.234 106.553 108.800 -0.021 0.000 2.184 321 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 321 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 321 G C 0.374 175.171 174.900 -0.172 0.000 0.975 321 G CA 0.532 45.558 45.100 -0.123 0.000 0.642 321 G HN 1.177 nan 8.290 nan 0.000 0.536 322 F N 1.635 121.552 119.950 -0.055 0.000 2.456 322 F HA 0.415 4.941 4.527 -0.001 0.000 0.358 322 F C 1.269 176.949 175.800 -0.201 0.000 1.095 322 F CA -0.233 57.684 58.000 -0.138 0.000 1.216 322 F CB 0.883 39.751 39.000 -0.220 0.000 1.125 322 F HN -0.130 nan 8.300 nan 0.000 0.549 323 K N 3.041 123.478 120.400 0.061 0.000 2.363 323 K HA 0.049 4.368 4.320 -0.002 0.000 0.289 323 K C 1.240 177.784 176.600 -0.094 0.000 1.063 323 K CA 0.133 56.409 56.287 -0.019 0.000 0.967 323 K CB 0.670 33.170 32.500 0.000 0.000 0.987 323 K HN 0.882 nan 8.250 nan 0.000 0.473 324 S N 3.700 119.275 115.700 -0.208 0.000 2.422 324 S HA -0.338 4.131 4.470 -0.002 0.000 0.248 324 S C 1.798 176.286 174.600 -0.187 0.000 1.069 324 S CA 1.492 59.502 58.200 -0.316 0.000 1.214 324 S CB -0.270 62.797 63.200 -0.222 0.000 1.122 324 S HN 0.688 nan 8.310 nan 0.000 0.432 325 K N 1.257 121.596 120.400 -0.101 0.000 2.281 325 K HA -0.091 4.228 4.320 -0.002 0.000 0.203 325 K C 2.159 178.726 176.600 -0.056 0.000 1.046 325 K CA 1.532 57.780 56.287 -0.064 0.000 0.938 325 K CB -0.074 32.403 32.500 -0.039 0.000 0.737 325 K HN 0.684 nan 8.250 nan 0.000 0.458 326 E N -1.741 118.426 120.200 -0.055 0.000 2.206 326 E HA 0.014 4.363 4.350 -0.002 0.000 0.195 326 E C 1.964 178.538 176.600 -0.044 0.000 0.935 326 E CA 0.484 56.866 56.400 -0.031 0.000 0.875 326 E CB 0.077 29.775 29.700 -0.004 0.000 0.841 326 E HN 0.347 nan 8.360 nan 0.000 0.477 327 G N 1.729 110.490 108.800 -0.065 0.000 2.433 327 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 327 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 327 G C 1.544 176.257 174.900 -0.311 0.000 1.186 327 G CA 0.681 45.697 45.100 -0.139 0.000 0.779 327 G HN 0.019 nan 8.290 nan 0.000 0.543 328 I N 2.165 122.551 120.570 -0.306 0.000 2.151 328 I HA -0.101 4.068 4.170 -0.002 0.000 0.243 328 I C 0.033 176.073 176.117 -0.128 0.000 1.080 328 I CA 1.403 62.562 61.300 -0.235 0.000 1.339 328 I CB -0.951 36.959 38.000 -0.151 0.000 1.039 328 I HN 0.157 nan 8.210 nan 0.000 0.409 329 P HA -0.186 nan 4.420 nan 0.000 0.213 329 P C 1.542 178.827 177.300 -0.025 0.000 1.170 329 P CA 1.698 64.773 63.100 -0.041 0.000 0.898 329 P CB -0.064 31.618 31.700 -0.030 0.000 0.787 330 K N -0.759 119.624 120.400 -0.027 0.000 2.211 330 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 330 K C 2.055 178.672 176.600 0.029 0.000 1.047 330 K CA 1.014 57.306 56.287 0.009 0.000 0.935 330 K CB -0.654 31.862 32.500 0.026 0.000 0.728 330 K HN 0.158 nan 8.250 nan 0.000 0.452 331 L N 0.202 121.412 121.223 -0.022 0.000 2.072 331 L HA -0.166 4.173 4.340 -0.002 0.000 0.205 331 L C 2.240 179.202 176.870 0.153 0.000 1.079 331 L CA 0.817 55.688 54.840 0.052 0.000 0.752 331 L CB -0.369 41.631 42.059 -0.099 0.000 0.906 331 L HN -0.010 nan 8.230 nan 0.000 0.436 332 V N 0.170 120.120 119.914 0.061 0.000 2.332 332 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 332 V C 2.783 178.926 176.094 0.082 0.000 1.055 332 V CA 1.806 64.143 62.300 0.061 0.000 1.038 332 V CB -1.040 30.793 31.823 0.015 0.000 0.651 332 V HN 0.488 nan 8.190 nan 0.000 0.450 333 A N 0.110 122.959 122.820 0.049 0.000 1.908 333 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 333 A C 1.989 179.581 177.584 0.013 0.000 1.181 333 A CA 2.234 54.286 52.037 0.026 0.000 0.627 333 A CB -0.703 18.312 19.000 0.024 0.000 0.818 333 A HN 0.547 nan 8.150 nan 0.000 0.445 334 D N -1.308 119.130 120.400 0.063 0.000 2.144 334 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 334 D C 1.571 177.783 176.300 -0.146 0.000 0.984 334 D CA 1.150 55.187 54.000 0.061 0.000 0.834 334 D CB -0.432 40.520 40.800 0.253 0.000 0.955 334 D HN 0.488 nan 8.370 nan 0.000 0.465 335 F N 1.128 120.796 119.950 -0.470 0.000 2.134 335 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 335 F C 2.168 177.690 175.800 -0.464 0.000 1.097 335 F CA 1.149 58.610 58.000 -0.899 0.000 1.264 335 F CB -0.133 38.399 39.000 -0.779 0.000 1.001 335 F HN -0.182 nan 8.300 nan 0.000 0.479 336 M N 0.342 119.799 119.600 -0.238 0.000 2.117 336 M HA -0.107 4.372 4.480 -0.002 0.000 0.262 336 M C 2.295 178.442 176.300 -0.256 0.000 1.065 336 M CA 1.576 56.731 55.300 -0.241 0.000 1.114 336 M CB -1.817 30.732 32.600 -0.084 0.000 1.361 336 M HN 0.294 nan 8.290 nan 0.000 0.408 337 A N 0.197 122.902 122.820 -0.191 0.000 2.255 337 A HA -0.043 4.276 4.320 -0.002 0.000 0.206 337 A C 0.841 178.312 177.584 -0.188 0.000 1.193 337 A CA 0.347 52.297 52.037 -0.144 0.000 0.794 337 A CB -0.694 18.263 19.000 -0.072 0.000 0.794 337 A HN 0.590 nan 8.150 nan 0.000 0.481 338 K N -1.785 118.419 120.400 -0.328 0.000 3.129 338 K HA -0.237 4.082 4.320 -0.002 0.000 0.273 338 K C 0.614 177.076 176.600 -0.230 0.000 1.123 338 K CA 1.096 57.172 56.287 -0.352 0.000 0.800 338 K CB -1.241 31.111 32.500 -0.245 0.000 1.238 338 K HN 0.372 nan 8.250 nan 0.000 0.492 339 K N 0.328 120.604 120.400 -0.206 0.000 2.148 339 K HA 0.000 4.319 4.320 -0.002 0.000 0.204 339 K C 0.836 177.518 176.600 0.137 0.000 1.050 339 K CA 1.698 57.991 56.287 0.010 0.000 0.942 339 K CB 0.089 32.677 32.500 0.147 0.000 0.724 339 K HN 0.454 nan 8.250 nan 0.000 0.446 340 F N -4.608 115.330 119.950 -0.020 0.000 2.923 340 F HA 0.629 5.155 4.527 -0.001 0.000 0.323 340 F C -0.774 175.029 175.800 0.005 0.000 1.189 340 F CA -1.400 56.606 58.000 0.011 0.000 0.930 340 F CB 1.173 40.185 39.000 0.020 0.000 1.414 340 F HN -0.367 nan 8.300 nan 0.000 0.496 341 S N -0.141 115.739 115.700 0.299 0.000 2.540 341 S HA 0.624 5.093 4.470 -0.002 0.000 0.275 341 S C -0.702 174.077 174.600 0.297 0.000 1.123 341 S CA -0.731 57.610 58.200 0.234 0.000 0.907 341 S CB 1.511 64.770 63.200 0.099 0.000 1.081 341 S HN 0.794 nan 8.310 nan 0.000 0.476 342 L N 3.057 124.441 121.223 0.269 0.000 2.728 342 L HA 0.311 4.650 4.340 -0.002 0.000 0.238 342 L C 1.156 178.083 176.870 0.094 0.000 1.143 342 L CA -0.078 54.816 54.840 0.090 0.000 0.937 342 L CB -0.017 41.973 42.059 -0.115 0.000 1.225 342 L HN 0.638 nan 8.230 nan 0.000 0.507 343 D N 1.439 121.909 120.400 0.117 0.000 2.144 343 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 343 D C 2.120 178.464 176.300 0.073 0.000 0.978 343 D CA 1.492 55.542 54.000 0.083 0.000 0.833 343 D CB 0.401 41.244 40.800 0.071 0.000 0.961 343 D HN 0.361 nan 8.370 nan 0.000 0.470 344 A N 0.686 123.558 122.820 0.086 0.000 2.121 344 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 344 A C 2.304 179.938 177.584 0.084 0.000 1.154 344 A CA 0.544 52.629 52.037 0.081 0.000 0.679 344 A CB -0.447 18.608 19.000 0.091 0.000 0.795 344 A HN 0.176 nan 8.150 nan 0.000 0.458 345 L N -0.763 120.516 121.223 0.092 0.000 2.209 345 L HA 0.133 4.472 4.340 -0.002 0.000 0.207 345 L C 0.255 177.168 176.870 0.072 0.000 1.094 345 L CA 0.309 55.203 54.840 0.090 0.000 0.790 345 L CB -0.338 41.788 42.059 0.111 0.000 0.932 345 L HN 0.225 nan 8.230 nan 0.000 0.447 346 I N 0.781 121.390 120.570 0.064 0.000 2.308 346 I HA 0.010 4.179 4.170 -0.002 0.000 0.293 346 I C 1.296 177.456 176.117 0.072 0.000 1.078 346 I CA -0.035 61.301 61.300 0.060 0.000 1.292 346 I CB 1.176 39.202 38.000 0.043 0.000 1.423 346 I HN 0.106 nan 8.210 nan 0.000 0.493 347 T N 0.540 115.168 114.554 0.123 0.000 3.015 347 T HA 0.187 4.536 4.350 -0.002 0.000 0.250 347 T C 0.409 175.196 174.700 0.146 0.000 1.057 347 T CA 0.308 62.508 62.100 0.167 0.000 1.066 347 T CB 0.037 69.070 68.868 0.275 0.000 0.959 347 T HN 0.465 nan 8.240 nan 0.000 0.488 348 H N -0.289 118.769 119.070 -0.021 0.000 2.806 348 H HA 0.733 5.288 4.556 -0.002 0.000 0.367 348 H C -1.448 173.862 175.328 -0.031 0.000 1.136 348 H CA -0.943 55.088 56.048 -0.029 0.000 1.178 348 H CB 2.182 31.919 29.762 -0.042 0.000 1.718 348 H HN 0.037 nan 8.280 nan 0.000 0.540 349 V N 4.268 124.223 119.914 0.068 0.000 2.443 349 V HA 0.390 4.509 4.120 -0.002 0.000 0.293 349 V C -0.480 175.618 176.094 0.006 0.000 1.021 349 V CA -0.545 61.771 62.300 0.025 0.000 0.848 349 V CB 1.318 33.146 31.823 0.008 0.000 0.998 349 V HN 0.509 nan 8.190 nan 0.000 0.424 350 L N 6.230 127.442 121.223 -0.017 0.000 2.323 350 L HA 0.678 5.017 4.340 -0.002 0.000 0.265 350 L C -2.438 174.384 176.870 -0.081 0.000 1.012 350 L CA -2.056 52.756 54.840 -0.047 0.000 0.820 350 L CB 3.322 45.343 42.059 -0.064 0.000 1.334 350 L HN 0.384 nan 8.230 nan 0.000 0.427 351 P HA 0.034 nan 4.420 nan 0.000 0.279 351 P C 0.593 177.799 177.300 -0.157 0.000 1.239 351 P CA -0.355 62.685 63.100 -0.101 0.000 0.789 351 P CB 0.948 32.607 31.700 -0.067 0.000 0.933 352 F N 4.257 123.955 119.950 -0.420 0.000 2.048 352 F HA -0.332 4.194 4.527 -0.002 0.000 0.296 352 F C 1.992 177.587 175.800 -0.342 0.000 1.109 352 F CA 2.430 60.102 58.000 -0.547 0.000 1.214 352 F CB -0.711 37.779 39.000 -0.849 0.000 0.963 352 F HN 0.361 nan 8.300 nan 0.000 0.491 353 E N 0.239 120.243 120.200 -0.327 0.000 2.233 353 E HA -0.268 4.081 4.350 -0.002 0.000 0.199 353 E C 1.312 177.701 176.600 -0.351 0.000 1.004 353 E CA 1.615 57.799 56.400 -0.359 0.000 0.819 353 E CB -0.860 28.765 29.700 -0.126 0.000 0.738 353 E HN 0.507 nan 8.360 nan 0.000 0.478 354 K N 0.736 120.960 120.400 -0.293 0.000 2.811 354 K HA 0.236 4.555 4.320 -0.002 0.000 0.217 354 K C 1.454 177.893 176.600 -0.269 0.000 1.115 354 K CA -0.264 55.887 56.287 -0.227 0.000 1.179 354 K CB -0.031 32.386 32.500 -0.138 0.000 0.994 354 K HN 0.111 nan 8.250 nan 0.000 0.464 355 I N 0.472 120.780 120.570 -0.437 0.000 2.208 355 I HA -0.351 3.818 4.170 -0.002 0.000 0.245 355 I C 1.417 177.371 176.117 -0.272 0.000 1.097 355 I CA 1.458 62.466 61.300 -0.486 0.000 1.363 355 I CB 0.125 37.572 38.000 -0.921 0.000 1.051 355 I HN 0.380 nan 8.210 nan 0.000 0.413 356 N N 0.852 119.419 118.700 -0.222 0.000 2.205 356 N HA -0.284 4.455 4.740 -0.002 0.000 0.186 356 N C 1.732 177.231 175.510 -0.018 0.000 1.015 356 N CA 1.691 54.703 53.050 -0.064 0.000 0.862 356 N CB -0.305 38.155 38.487 -0.045 0.000 0.986 356 N HN 0.594 nan 8.380 nan 0.000 0.429 357 E N 0.261 120.424 120.200 -0.062 0.000 2.152 357 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 357 E C 1.925 178.488 176.600 -0.062 0.000 0.983 357 E CA 0.839 57.208 56.400 -0.052 0.000 0.818 357 E CB -0.118 29.546 29.700 -0.061 0.000 0.758 357 E HN 0.327 nan 8.360 nan 0.000 0.467 358 G N -0.002 108.759 108.800 -0.065 0.000 2.408 358 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 358 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 358 G C 1.150 175.961 174.900 -0.147 0.000 1.150 358 G CA 0.322 45.359 45.100 -0.105 0.000 0.776 358 G HN 0.217 nan 8.290 nan 0.000 0.542 359 F N 1.245 121.033 119.950 -0.270 0.000 2.325 359 F HA 0.089 4.615 4.527 -0.002 0.000 0.299 359 F C 2.312 177.713 175.800 -0.665 0.000 1.090 359 F CA 0.703 58.471 58.000 -0.388 0.000 1.392 359 F CB 0.037 38.928 39.000 -0.181 0.000 1.053 359 F HN 0.057 nan 8.300 nan 0.000 0.521 360 D N 0.218 120.505 120.400 -0.187 0.000 2.097 360 D HA -0.130 4.509 4.640 -0.002 0.000 0.197 360 D C 2.489 178.690 176.300 -0.166 0.000 0.984 360 D CA 1.147 55.061 54.000 -0.143 0.000 0.826 360 D CB -0.456 40.322 40.800 -0.037 0.000 0.973 360 D HN 0.210 nan 8.370 nan 0.000 0.460 361 L N 0.360 121.470 121.223 -0.188 0.000 2.079 361 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 361 L C 2.487 179.224 176.870 -0.223 0.000 1.081 361 L CA 0.489 55.198 54.840 -0.218 0.000 0.752 361 L CB -0.347 41.504 42.059 -0.347 0.000 0.896 361 L HN 0.076 nan 8.230 nan 0.000 0.433 362 L N -0.707 120.343 121.223 -0.288 0.000 2.083 362 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 362 L C 2.373 179.226 176.870 -0.029 0.000 1.083 362 L CA 1.883 56.590 54.840 -0.221 0.000 0.752 362 L CB -0.523 41.332 42.059 -0.340 0.000 0.899 362 L HN 0.278 nan 8.230 nan 0.000 0.433 363 H N -2.023 117.020 119.070 -0.046 0.000 2.502 363 H HA 0.019 4.574 4.556 -0.001 0.000 0.283 363 H C 2.084 177.404 175.328 -0.015 0.000 1.015 363 H CA 0.713 56.754 56.048 -0.011 0.000 1.298 363 H CB 0.118 29.894 29.762 0.024 0.000 1.411 363 H HN 0.502 nan 8.280 nan 0.000 0.556 364 S N -0.574 115.168 115.700 0.071 0.000 2.501 364 S HA 0.139 4.608 4.470 -0.002 0.000 0.220 364 S C 1.827 176.431 174.600 0.006 0.000 0.997 364 S CA 0.280 58.499 58.200 0.032 0.000 0.919 364 S CB 0.401 63.605 63.200 0.008 0.000 0.778 364 S HN 0.584 nan 8.310 nan 0.000 0.523 365 G N 1.668 110.461 108.800 -0.011 0.000 2.160 365 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.244 365 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.244 365 G C 0.571 175.450 174.900 -0.036 0.000 1.022 365 G CA 0.517 45.602 45.100 -0.024 0.000 0.741 365 G HN 0.540 nan 8.290 nan 0.000 0.508 366 K N -0.189 120.177 120.400 -0.056 0.000 2.323 366 K HA 0.193 4.512 4.320 -0.002 0.000 0.197 366 K C 1.337 177.920 176.600 -0.030 0.000 1.043 366 K CA 1.004 57.277 56.287 -0.023 0.000 0.997 366 K CB 0.283 32.785 32.500 0.004 0.000 0.807 366 K HN 0.620 nan 8.250 nan 0.000 0.497 367 S N -0.071 115.522 115.700 -0.178 0.000 2.503 367 S HA 0.371 4.840 4.470 -0.002 0.000 0.301 367 S C 0.764 175.315 174.600 -0.082 0.000 1.087 367 S CA -0.956 57.129 58.200 -0.193 0.000 1.042 367 S CB 1.402 64.282 63.200 -0.533 0.000 1.043 367 S HN -0.179 nan 8.310 nan 0.000 0.489 368 I N 0.791 121.358 120.570 -0.006 0.000 2.558 368 I HA 0.245 4.415 4.170 -0.002 0.000 0.229 368 I C 1.076 177.180 176.117 -0.022 0.000 1.060 368 I CA 0.892 62.194 61.300 0.004 0.000 1.396 368 I CB -0.650 37.376 38.000 0.043 0.000 1.207 368 I HN 0.567 nan 8.210 nan 0.000 0.423 369 R N 0.673 121.176 120.500 0.005 0.000 2.589 369 R HA 0.506 4.845 4.340 -0.002 0.000 0.293 369 R C -0.953 175.344 176.300 -0.006 0.000 0.963 369 R CA -0.318 55.774 56.100 -0.013 0.000 0.905 369 R CB 1.652 31.962 30.300 0.016 0.000 1.144 369 R HN 0.183 nan 8.270 nan 0.000 0.459 370 T N 1.639 116.165 114.554 -0.046 0.000 2.812 370 T HA 0.348 4.697 4.350 -0.002 0.000 0.282 370 T C -0.534 174.158 174.700 -0.013 0.000 0.990 370 T CA -0.438 61.647 62.100 -0.025 0.000 0.960 370 T CB 1.693 70.498 68.868 -0.106 0.000 0.948 370 T HN 0.109 nan 8.240 nan 0.000 0.438 371 V N 5.582 125.505 119.914 0.016 0.000 2.333 371 V HA 0.363 4.482 4.120 -0.002 0.000 0.274 371 V C 0.093 176.192 176.094 0.009 0.000 1.028 371 V CA -0.748 61.567 62.300 0.025 0.000 0.851 371 V CB 0.836 32.679 31.823 0.033 0.000 1.000 371 V HN 0.743 nan 8.190 nan 0.000 0.456 372 L N 4.486 125.712 121.223 0.006 0.000 2.360 372 L HA 0.382 4.721 4.340 -0.002 0.000 0.276 372 L C 0.650 177.473 176.870 -0.078 0.000 1.121 372 L CA 0.489 55.289 54.840 -0.067 0.000 0.845 372 L CB 1.206 43.212 42.059 -0.088 0.000 1.143 372 L HN 0.612 nan 8.230 nan 0.000 0.452 373 T N 2.493 116.966 114.554 -0.135 0.000 2.925 373 T HA 0.640 4.989 4.350 -0.002 0.000 0.285 373 T C -0.408 174.137 174.700 -0.260 0.000 1.021 373 T CA -0.306 61.749 62.100 -0.075 0.000 1.042 373 T CB 0.663 69.532 68.868 0.001 0.000 1.037 373 T HN 0.180 nan 8.240 nan 0.000 0.481 374 F N 0.000 119.940 119.950 -0.016 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 374 F CA 0.000 57.963 58.000 -0.062 0.000 1.383 374 F CB 0.000 38.896 39.000 -0.173 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574